N5-cycloheptyl-1-cyclopropyl-4-oxo-N3-(propan-2-yl)-N3-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 733488
• Molecular Formular: C27H39N5O3
• Molecular Mass: 481.63026
• Monoisotopic Mass: 481.30529013
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N(Cc1c(n(nc1C)C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C27H39N5O3/c1-17(2)32(16-22-18(3)29-30(5)19(22)4)27(35)24-15-31(21-12-13-21)14-23(25(24)33)26(34)28-20-10-8-6-7-9-11-20/h14-15,17,20-21H,6-13,16H2,1-5H3,(H,28,34)
• InChIKey: IGYMQXAFPGJUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cycloheptyl-1-cyclopropyl-4-oxo-N3-(propan-2-yl)-N3-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-cycloheptyl-1-cyclopropyl-N3-isopropyl-4-oxo-N3-[(trimethylpyrazol-4-yl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N'-cycloheptyl-1-cyclopropyl-N-isopropyl-4-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.963256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8524082
• LogD (pH = 7.4): 2.854454
• Log P: 2.85448
• Molar Refractivity: 148.6452 cm^3
• Polarizability: 52.060707 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -5.59
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 6