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

• ChemBase编号: 484746
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2c(cc3c(n2)CCC3)C(=O)N)CC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H21N5O3/c19-15(24)13-11-12-3-1-4-14(12)21-16(13)22-9-5-18(6-10-22,17(25)26)23-8-2-7-20-23/h2,7-8,11H,1,3-6,9-10H2,(H2,19,24)(H,25,26)
• InChIKey: NEZRQIFNJZLGOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.37253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0374607
• LogD (pH = 7.4): -2.0690618
• Log P: -0.96304107
• 摩尔折射率: 106.7278 cm^3
• 极化性: 35.357838 Å^3
• 极化表面积: 114.34 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: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.53
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 4