2-methyl-6-[(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 780813
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2nc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C20H27N7/c1-15-6-4-8-18(22-15)13-26-10-5-7-17(12-26)20-24-23-19(25(20)3)14-27-11-9-21-16(27)2/h4,6,8-9,11,17H,5,7,10,12-14H2,1-3H3
• InChIKey: VAGKGBRAPUCQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 2-methyl-6-[(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 2-methyl-6-[(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6265786
• LogD (pH = 7.4): -0.12064447
• Log P: 0.6291513
• 摩尔折射率: 106.8955 cm^3
• 极化性: 40.184017 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -0.01
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5