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

• ChemBase编号: 581825
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2cnccc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccnc1)Cn1ccnc1C
• InChI: InChI=1S/C20H27N7/c1-3-27-19(15-26-12-9-22-16(26)2)23-24-20(27)18-6-10-25(11-7-18)14-17-5-4-8-21-13-17/h4-5,8-9,12-13,18H,3,6-7,10-11,14-15H2,1-2H3
• InChIKey: ZTMCNTJMRFKSCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-[(4-{4-ethyl-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): -3.011495
• LogD (pH = 7.4): -0.45498794
• Log P: 0.61720973
• 摩尔折射率: 107.7288 cm^3
• 极化性: 40.259544 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: 0.5
• LOG S: 0.02
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6