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

• ChemBase编号: 423858
• 分子式: C19H20F3N5OS
• 平均质量: 423.4552096
• 单一同位素质量: 423.13406595
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(OC(F)(F)F)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H20F3N5OS/c1-26(11-14-3-5-16(6-4-14)28-19(20,21)22)12-17-24-25-18(27(17)2)29-13-15-7-9-23-10-8-15/h3-10H,11-13H2,1-2H3
• InChIKey: ZQLMKTXJLSKJSZ-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){[4-(trifluoromethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl){[4-(trifluoromethoxy)phenyl]methyl}amine
• 别名: N-methyl-1-{4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}-N-[4-(trifluoromethoxy)benzyl]methanamine

理论计算性质

JChem

• Log P: 4.003638
• 摩尔折射率: 104.4154 cm^3
• 极化性: 40.021233 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.134325
• LogD (pH = 7.4): 3.976872

Provided by Chembridge

• Log P: 1.62
• LOG S: -4.4
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0