5-[(1H-indol-4-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 595891
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c2c([nH]cc2)ccc1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C20H22N4O2/c1-2-10-24-18-7-6-14(11-16(18)19(23-24)20(25)26)22-12-13-4-3-5-17-15(13)8-9-21-17/h2-5,8-9,14,21-22H,1,6-7,10-12H2,(H,25,26)
• InChIKey: YUYJTNQYDFGMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1H-indol-4-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[(1H-indol-4-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-[(1H-indol-4-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.044337
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6816066
• LogD (pH = 7.4): 0.68201184
• Log P: 0.6824996
• 摩尔折射率: 112.3227 cm^3
• 极化性: 39.401123 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.34
• LOG S: -3.75
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6