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

• ChemBase编号: 589557
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)(CN1CCCC1)O)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)(O)CN1CCCC1)C(=O)O
• InChI: InChI=1S/C21H32N4O3/c1-2-9-25-18-6-5-16(14-17(18)19(22-25)20(26)27)24-12-7-21(28,8-13-24)15-23-10-3-4-11-23/h2,16,28H,1,3-15H2,(H,26,27)
• InChIKey: NSECPPSPJLKQDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9291177
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.13435
• LogD (pH = 7.4): -2.367398
• Log P: -1.4671085
• 摩尔折射率: 121.0923 cm^3
• 极化性: 41.88102 Å^3
• 极化表面积: 81.83 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: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.25
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6