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

• ChemBase编号: 377694
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1(c2ncc(C(=O)N3CCC(c4n(ccn4)C)CC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H19N7O/c1-22-9-6-18-16(22)13-4-7-23(8-5-13)17(25)14-2-3-15(19-10-14)24-11-20-21-12-24/h2-3,6,9-13H,4-5,7-8H2,1H3
• InChIKey: VDBRKRPOEHJHGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7475903
• LogD (pH = 7.4): -0.083929494
• Log P: -0.051290877
• 摩尔折射率: 105.3394 cm^3
• 极化性: 34.48405 Å^3
• 极化表面积: 81.73 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: 0
• Log P: -1.48
• LOG S: -1.71
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3