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

• ChemBase编号: 584978
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1nn(c2c1cccc2)C)n1cncc1
• InChI: InChI=1S/C18H19N5O3/c1-21-14-5-3-2-4-13(14)15(20-21)16(24)22-9-6-18(7-10-22,17(25)26)23-11-8-19-12-23/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,25,26)
• InChIKey: RGRQRLRDBSPXSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3851676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11479424
• LogD (pH = 7.4): -0.8297674
• Log P: -0.09383413
• 摩尔折射率: 105.2858 cm^3
• 极化性: 36.507378 Å^3
• 极化表面积: 93.25 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: 1
• Log P: -0.28
• LOG S: -2.85
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3