3-[3,5-dimethyl-1-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl)-1H-pyrazol-4-yl]propanoic acid

• ChemBase编号: 432156
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1cc2c3c([nH]c2cc1)C(=O)CCC3
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc2c(c1)c1CCCC(=O)c1[nH]2
• InChI: InChI=1S/C20H21N3O3/c1-11-14(7-9-19(25)26)12(2)23(22-11)13-6-8-17-16(10-13)15-4-3-5-18(24)20(15)21-17/h6,8,10,21H,3-5,7,9H2,1-2H3,(H,25,26)
• InChIKey: VVCSDVWKAOQPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-1-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl)-1H-pyrazol-4-yl]propanoic acid
• IUPAC传统名: 3-[3,5-dimethyl-1-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)pyrazol-4-yl]propanoic acid
• 别名: 3-[3,5-dimethyl-1-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl)-1H-pyrazol-4-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.4039674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6434964
• LogD (pH = 7.4): -0.107157126
• Log P: 2.6061504
• 摩尔折射率: 99.3022 cm^3
• 极化性: 38.85509 Å^3
• 极化表面积: 87.98 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: 2.61
• LOG S: -3.6
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4