5-{[2-(4-hydroxyphenyl)ethyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 384630
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1ccc(cc1)O)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-2-11-22-17-8-5-14(12-16(17)18(21-22)19(24)25)20-10-9-13-3-6-15(23)7-4-13/h2-4,6-7,14,20,23H,1,5,8-12H2,(H,24,25)
• InChIKey: LRVBFPARWDKWEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0431678
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.56793326
• LogD (pH = 7.4): 0.5678448
• Log P: 0.568756
• 摩尔折射率: 107.9721 cm^3
• 极化性: 36.573242 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.74
• LOG S: -2.6
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7