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

• ChemBase编号: 842416
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O/c1-23-9-4-10-24-15(13-23)11-18(22-24)19(25)20-8-7-14-12-21-17-6-3-2-5-16(14)17/h2-3,5-6,11-12,21H,4,7-10,13H2,1H3,(H,20,25)
• InChIKey: FVRGRDNRBDJGOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19314396
• LogD (pH = 7.4): 1.5712855
• Log P: 1.7230016
• 摩尔折射率: 110.3352 cm^3
• 极化性: 38.384556 Å^3
• 极化表面积: 65.95 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: 2
• Log P: 1.44
• LOG S: -2.89
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4