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

• ChemBase编号: 853074
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H25N5O/c1-15-12-16-6-3-4-7-19(16)24(15)11-8-21-20(26)18-13-17-14-23(2)9-5-10-25(17)22-18/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3,(H,21,26)
• InChIKey: NBHWIHAVVYAZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(2-methyl-1H-indol-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-(2-methylindol-1-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-[2-(2-methyl-1H-indol-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: 14.04377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40498617
• LogD (pH = 7.4): 1.783115
• Log P: 1.9348255
• 摩尔折射率: 115.103 cm^3
• 极化性: 40.149094 Å^3
• 极化表面积: 55.09 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: 2.42
• LOG S: -3.83
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 4