3-{[3-cyclopropyl-1-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

• ChemBase编号: 408754
• 分子式: C17H14F2N4
• 平均质量: 312.3166664
• 单一同位素质量: 312.11865291
• SMILES: n1(nc(nc1Cc1cnccc1)C1CC1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)n1nc(nc1Cc1cccnc1)C1CC1
• InChI: InChI=1S/C17H14F2N4/c18-14-6-5-13(9-15(14)19)23-16(8-11-2-1-7-20-10-11)21-17(22-23)12-3-4-12/h1-2,5-7,9-10,12H,3-4,8H2
• InChIKey: AZXZGILYHZBGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-cyclopropyl-1-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[5-cyclopropyl-2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl}pyridine
• 别名: 3-{[3-cyclopropyl-1-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4676628
• LogD (pH = 7.4): 3.6237044
• Log P: 3.626224
• 摩尔折射率: 83.0559 cm^3
• 极化性: 31.035316 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -1.98
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4