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

• ChemBase编号: 481855
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(c1)C)Cn1ccnc1C
• InChI: InChI=1S/C20H27N7/c1-4-27-19(14-26-12-9-22-16(26)3)23-24-20(27)17-6-10-25(11-7-17)18-5-8-21-15(2)13-18/h5,8-9,12-13,17H,4,6-7,10-11,14H2,1-3H3
• InChIKey: KXIWCGCRWQOHRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5385696
• LogD (pH = 7.4): -0.5622652
• Log P: 0.915227
• 摩尔折射率: 108.2062 cm^3
• 极化性: 39.79799 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.12
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5