N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 569273
• 分子式: C24H20F3N5O2S
• 平均质量: 499.5081096
• 单一同位素质量: 499.12898057
• SMILES: n1(c(nnc1CNC(=O)c1cnccc1)SCc1cc(C(F)(F)F)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2cccnc2)nnc1SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H20F3N5O2S/c1-34-20-9-3-8-19(12-20)32-21(14-29-22(33)17-6-4-10-28-13-17)30-31-23(32)35-15-16-5-2-7-18(11-16)24(25,26)27/h2-13H,14-15H2,1H3,(H,29,33)
• InChIKey: XGDHCAANPXSXBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0784993
• LogD (pH = 7.4): 4.083517
• Log P: 4.0835814
• 摩尔折射率: 139.3113 cm^3
• 极化性: 47.950752 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.58
• LOG S: -7.82
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7