4-(1H-imidazol-1-yl)-1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 640903
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1n(C)nc2c1CCCC2)n1cncc1
• InChI: InChI=1S/C18H23N5O3/c1-21-15(13-4-2-3-5-14(13)20-21)16(24)22-9-6-18(7-10-22,17(25)26)23-11-8-19-12-23/h8,11-12H,2-7,9-10H2,1H3,(H,25,26)
• InChIKey: GRQYDOYAUHLBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3318794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2740309
• LogD (pH = 7.4): -0.9885591
• Log P: -0.25400788
• 摩尔折射率: 106.266 cm^3
• 极化性: 35.546207 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: -0.36
• LOG S: -2.81
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3