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

• ChemBase编号: 830238
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(nc2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H24N8O/c1-13-10-22-16(11-21-13)19(28)26-7-4-15(5-8-26)18-24-23-17(25(18)3)12-27-9-6-20-14(27)2/h6,9-11,15H,4-5,7-8,12H2,1-3H3
• InChIKey: BMYCTAYXNIJNJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0885496
• LogD (pH = 7.4): -1.3057575
• Log P: -1.0834545
• 摩尔折射率: 105.3719 cm^3
• 极化性: 38.89312 Å^3
• 极化表面积: 94.62 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: -0.96
• LOG S: -2.46
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4