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

• ChemBase ID: 659454
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1[nH]nc(c1)C(C)C)C1CCC1
• InChI: InChI=1S/C20H28N6O2/c1-13(2)17-10-18(23-22-17)19(27)21-11-15-9-16-12-25(7-4-8-26(16)24-15)20(28)14-5-3-6-14/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: POPIHLVYCVIGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.745712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.08138
• LogD (pH = 7.4): 1.079628
• Log P: 1.0815365
• Molar Refractivity: 117.9727 cm^3
• Polarizability: 40.0215 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -3.5
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5