1-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 528753
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)C(n2c(ncc2)C)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)C(n1ccnc1C)C)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c1-12-10-19-22(11-12)17(16(24)25)4-7-20(8-5-17)15(23)13(2)21-9-6-18-14(21)3/h6,9-11,13H,4-5,7-8H2,1-3H3,(H,24,25)
• InChIKey: KJUJUBJSGWEUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(2-methylimidazol-1-yl)propanoyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6076088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9597681
• LogD (pH = 7.4): -1.3315501
• Log P: -0.94744253
• 摩尔折射率: 102.1343 cm^3
• 极化性: 34.70936 Å^3
• 极化表面积: 93.25 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: 1
• Log P: 0.48
• LOG S: -2.13
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4