N-{[5-(cyclopentylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 778944
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC1CCCC1
• Canonical SMILES: O=C(C1CCC1)NCc1cc2n(n1)CCCN(C2)CC1CCCC1
• InChI: InChI=1S/C19H30N4O/c24-19(16-7-3-8-16)20-12-17-11-18-14-22(9-4-10-23(18)21-17)13-15-5-1-2-6-15/h11,15-16H,1-10,12-14H2,(H,20,24)
• InChIKey: GJYOVUGIWSZUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(cyclopentylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-(cyclopentylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(cyclopentylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.220669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69388026
• LogD (pH = 7.4): 1.0741231
• Log P: 2.071105
• 摩尔折射率: 106.8172 cm^3
• 极化性: 37.062275 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5