1-{3-carboxy-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 534510
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2c(cc3c(n2)CCC3)C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1nc2CCCc2cc1C(=O)O)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-12-10-20-23(11-12)19(18(26)27)5-7-22(8-6-19)16-14(17(24)25)9-13-3-2-4-15(13)21-16/h9-11H,2-8H2,1H3,(H,24,25)(H,26,27)
• InChIKey: GTWFCKIHQVZLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-carboxy-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{3-carboxy-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 2-[4-carboxy-4-(4-methyl-1H-pyrazol-1-yl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6351414
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7844555
• LogD (pH = 7.4): -3.4260576
• Log P: 0.22934534
• 摩尔折射率: 109.9468 cm^3
• 极化性: 36.62928 Å^3
• 极化表面积: 108.55 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: 6
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.86
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 4