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

• ChemBase编号: 671276
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-24-10-5-11-26-19(16-24)14-20(23-26)21(27)22-9-13-25-12-8-18(15-25)17-6-3-2-4-7-17/h2-4,6-7,14,18H,5,8-13,15-16H2,1H3,(H,22,27)
• InChIKey: INPATIHCBFHFIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.047957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.63231
• LogD (pH = 7.4): 0.50775975
• Log P: 1.534324
• 摩尔折射率: 120.0078 cm^3
• 极化性: 41.26431 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.96
• LOG S: -3.55
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5