2-oxo-6-(propan-2-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 333859
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-8-24-9-5-10-25-16(13-24)11-15(23-25)12-21-19(26)17-6-7-18(14(2)3)22-20(17)27/h6-7,11,14H,4-5,8-10,12-13H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: OTIITGTUSDSGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(propan-2-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-isopropyl-2-oxo-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H-pyridine-3-carboxamide
• Synonyms: 6-isopropyl-2-oxo-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.697349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9586335
• LogD (pH = 7.4): -0.22122085
• Log P: 0.9733745
• Molar Refractivity: 119.2362 cm^3
• Polarizability: 40.364635 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.4
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 6