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

• ChemBase编号: 675283
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2ncc(cc2)CC)CC1)Cn1cncc1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H27N7/c1-3-16-4-5-18(22-12-16)13-26-9-6-17(7-10-26)20-24-23-19(25(20)2)14-27-11-8-21-15-27/h4-5,8,11-12,15,17H,3,6-7,9-10,13-14H2,1-2H3
• InChIKey: FVYOZHNIIABUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-({4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 5-ethyl-2-({4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 5-ethyl-2-({4-[5-(1H-imidazol-1-ylmethyl)-4-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): -1.2569909
• LogD (pH = 7.4): 0.80673414
• Log P: 1.176799
• 摩尔折射率: 107.6595 cm^3
• 极化性: 40.260563 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: 0.88
• LOG S: -0.31
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6