N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 340610
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CNCCC2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-23(14-16-8-11-24(15-16)17-6-3-2-4-7-17)20(26)19-12-18-13-21-9-5-10-25(18)22-19/h2-4,6-7,12,16,21H,5,8-11,13-15H2,1H3
• InChIKey: LQQSYTKFHGLYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3373694
• LogD (pH = 7.4): 0.538139
• Log P: 1.4272485
• 摩尔折射率: 115.5509 cm^3
• 极化性: 39.114056 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.49
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4