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

• ChemBase编号: 408757
• 分子式: C19H20F3N5S
• 平均质量: 407.4558096
• 单一同位素质量: 407.13915133
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(C(F)(F)F)cccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)Cc1nnc(n1C)SCc1ccncc1
• InChI: InChI=1S/C19H20F3N5S/c1-26(11-15-5-3-4-6-16(15)19(20,21)22)12-17-24-25-18(27(17)2)28-13-14-7-9-23-10-8-14/h3-10H,11-13H2,1-2H3
• InChIKey: HXWNWPOFRPUYBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6467314
• LogD (pH = 7.4): 3.4277825
• Log P: 3.4503748
• 摩尔折射率: 107.3188 cm^3
• 极化性: 39.27631 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 1.48
• LOG S: -4.32
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7