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

• ChemBase编号: 667546
• 分子式: C19H19N7S
• 平均质量: 377.46606
• 单一同位素质量: 377.14226464
• SMILES: n1c(nn(c1c1ccc(CSc2ncccc2)cc1)CC)Cn1ncnc1
• Canonical SMILES: CCn1nc(nc1c1ccc(cc1)CSc1ccccn1)Cn1cncn1
• InChI: InChI=1S/C19H19N7S/c1-2-26-19(23-17(24-26)11-25-14-20-13-22-25)16-8-6-15(7-9-16)12-27-18-5-3-4-10-21-18/h3-10,13-14H,2,11-12H2,1H3
• InChIKey: GEYLDJKPZFDFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({4-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]phenyl}methyl)sulfanyl]pyridine
• IUPAC传统名: 2-[({4-[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]phenyl}methyl)sulfanyl]pyridine
• 别名: 2-({4-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]benzyl}thio)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5151598
• LogD (pH = 7.4): 3.5186107
• Log P: 3.5186548
• 摩尔折射率: 141.7638 cm^3
• 极化性: 40.99657 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.67
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7