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

• ChemBase编号: 595973
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2ncc(cc2)CC)CCC1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H27N7/c1-3-16-6-7-18(22-11-16)13-26-9-4-5-17(12-26)20-24-23-19(25(20)2)14-27-10-8-21-15-27/h6-8,10-11,15,17H,3-5,9,12-14H2,1-2H3
• InChIKey: DBYDNNNCOUVNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-({3-[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-({3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 5-ethyl-2-({3-[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): -1.3313087
• LogD (pH = 7.4): 0.8233576
• Log P: 1.3327065
• 摩尔折射率: 107.5055 cm^3
• 极化性: 40.260273 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: 0.98
• LOG S: -0.39
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6