3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[2-(pyrrolidin-1-yl)phenyl]propanamide

• ChemBase编号: 756766
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1c(N2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1N1CCCC1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H27N5O/c26-20(9-8-16-14-17-15-21-10-5-13-25(17)23-16)22-18-6-1-2-7-19(18)24-11-3-4-12-24/h1-2,6-7,14,21H,3-5,8-13,15H2,(H,22,26)
• InChIKey: NHIMSHHMVVNVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[2-(pyrrolidin-1-yl)phenyl]propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[2-(pyrrolidin-1-yl)phenyl]propanamide
• 别名: N-[2-(1-pyrrolidinyl)phenyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.858002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2323276
• LogD (pH = 7.4): 0.39774546
• Log P: 1.6722667
• 摩尔折射率: 116.715 cm^3
• 极化性: 39.307343 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 0.93
• LOG S: -2.57
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5