1-(4-methoxyphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}cyclopentane-1-carboxamide

• ChemBase编号: 530521
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H28N4O2/c1-27-19-7-5-16(6-8-19)21(9-2-3-10-21)20(26)23-14-17-13-18-15-22-11-4-12-25(18)24-17/h5-8,13,22H,2-4,9-12,14-15H2,1H3,(H,23,26)
• InChIKey: IFBSVICWQQQARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8058405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8905104
• LogD (pH = 7.4): 0.7379838
• Log P: 1.9950581
• 摩尔折射率: 116.0387 cm^3
• 极化性: 40.69236 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.97
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5