1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 351487
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)Cc2c([nH]nc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23N5O3/c1-11-14(12(2)20-19-11)10-15(23)21-7-4-17(5-8-21,16(24)25)22-9-6-18-13(22)3/h6,9H,4-5,7-8,10H2,1-3H3,(H,19,20)(H,24,25)
• InChIKey: INZVVIFZNKHCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6615143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6791393
• LogD (pH = 7.4): -2.0177298
• Log P: -1.6765467
• 摩尔折射率: 92.3474 cm^3
• 极化性: 34.62971 Å^3
• 极化表面积: 104.11 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: 0.31
• LOG S: -3.29
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4