1-(1H-indazole-3-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 712211
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1n[nH]c2c1cccc2)n1ccnc1C
• InChI: InChI=1S/C18H19N5O3/c1-12-19-8-11-23(12)18(17(25)26)6-9-22(10-7-18)16(24)15-13-4-2-3-5-14(13)20-21-15/h2-5,8,11H,6-7,9-10H2,1H3,(H,20,21)(H,25,26)
• InChIKey: BZBIPAFIXFWZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazole-3-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-indazole-3-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(1H-indazol-3-ylcarbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.546641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5807511
• LogD (pH = 7.4): -0.9241059
• Log P: -0.5694252
• 摩尔折射率: 94.5105 cm^3
• 极化性: 36.510147 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.82
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3