1-(1H-indole-2-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 424153
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2[nH]c3c(c2)cccc3)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1cc2c([nH]1)cccc2)C(=O)O
• InChI: InChI=1S/C19H20N4O3/c1-13-11-20-23(12-13)19(18(25)26)6-8-22(9-7-19)17(24)16-10-14-4-2-3-5-15(14)21-16/h2-5,10-12,21H,6-9H2,1H3,(H,25,26)
• InChIKey: CJXKVJCHKVGGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indole-2-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-indole-2-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(1H-indol-2-ylcarbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7382905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.023728017
• LogD (pH = 7.4): -1.5463002
• Log P: 1.6429031
• 摩尔折射率: 107.4838 cm^3
• 极化性: 37.37169 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3