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

• ChemBase编号: 671763
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2nc(ccc2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(n1)C)Cn1ccnc1C
• InChI: InChI=1S/C21H29N7/c1-4-28-20(15-27-13-10-22-17(27)3)24-25-21(28)18-8-11-26(12-9-18)14-19-7-5-6-16(2)23-19/h5-7,10,13,18H,4,8-9,11-12,14-15H2,1-3H3
• InChIKey: DLUABDZWSUDFGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1961126
• LogD (pH = 7.4): 0.23549795
• Log P: 0.8300518
• 摩尔折射率: 111.7981 cm^3
• 极化性: 42.025265 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -0.48
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6