5-[3-(1H-indol-3-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 578861
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1c[nH]c3c1cccc3)CCC2)C(=O)O
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c24-18(7-6-13-11-20-16-5-2-1-4-15(13)16)22-8-3-9-23-14(12-22)10-17(21-23)19(25)26/h1-2,4-5,10-11,20H,3,6-9,12H2,(H,25,26)
• InChIKey: QJPMLFARFWSHHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.16519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.511706
• LogD (pH = 7.4): -1.6525565
• Log P: 1.7989366
• 摩尔折射率: 107.8428 cm^3
• 极化性: 37.637646 Å^3
• 极化表面积: 91.22 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.54
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4