N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 515944
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1nnn(c1)CCC1CCCCN1)C1CC1
• InChI: InChI=1S/C18H27N7O/c1-23-11-14(10-20-23)12-25(16-5-6-16)18(26)17-13-24(22-21-17)9-7-15-4-2-3-8-19-15/h10-11,13,15-16,19H,2-9,12H2,1H3
• InChIKey: SXCFCWJILIDUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3054597
• LogD (pH = 7.4): -1.8897421
• Log P: 0.92766005
• Molar Refractivity: 121.9474 cm^3
• Polarizability: 37.537315 Å^3
• Polar Surface Area: 80.87 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: -1.11
• LOG S: -2.17
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7