N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 695941
• 分子式: C19H18F3N5OS
• 平均质量: 421.4393296
• 单一同位素质量: 421.11841588
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCc1ncccc1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccccc2C(F)(F)F)nnc1SCc1ccccn1
• InChI: InChI=1S/C19H18F3N5OS/c1-27-16(25-26-18(27)29-12-13-6-4-5-10-23-13)9-11-24-17(28)14-7-2-3-8-15(14)19(20,21)22/h2-8,10H,9,11-12H2,1H3,(H,24,28)
• InChIKey: WAVXUBYDYREREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide
• 别名: N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.168832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6703832
• LogD (pH = 7.4): 2.6939142
• Log P: 2.6942232
• 摩尔折射率: 107.0268 cm^3
• 极化性: 38.851673 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -7.01
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7