5-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 402595
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(C(=O)C2CN(C(=O)c3cnc(n4cnnc4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H19N7O2/c1-23-8-6-19-17(23)16(26)14-3-2-7-24(10-14)18(27)13-4-5-15(20-9-13)25-11-21-22-12-25/h4-6,8-9,11-12,14H,2-3,7,10H2,1H3
• InChIKey: YAIPKOFMEYFZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[6-(4H-1,2,4-triazol-4-yl)-3-pyridinyl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.689785
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.099855945
• LogD (pH = 7.4): -0.08346925
• Log P: -0.08325574
• 摩尔折射率: 110.6247 cm^3
• 极化性: 36.42293 Å^3
• 极化表面积: 98.8 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: 6
• 质子供体: 0
• Log P: -1.64
• LOG S: -1.77
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 4