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

• ChemBase编号: 711445
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)c2cnc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C20H25N7O/c1-14-6-7-16(11-22-14)20(28)27-9-4-5-17(12-27)19-24-23-18(25(19)3)13-26-10-8-21-15(26)2/h6-8,10-11,17H,4-5,9,12-13H2,1-3H3
• InChIKey: WDKFRSTWMNTHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-methyl-5-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridine
• 别名: 2-methyl-5-[(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1295115
• LogD (pH = 7.4): -0.31840214
• Log P: -0.095724925
• 摩尔折射率: 107.7468 cm^3
• 极化性: 39.7535 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.84
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4