{[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(2E)-2-methylbut-2-en-1-yl]amine

• ChemBase编号: 407666
• 分子式: C21H24ClN5S
• 平均质量: 413.96676
• 单一同位素质量: 413.14409447
• SMILES: n1(c(nnc1SCc1ccncc1)CN(C/C(=C/C)/C)C)c1cc(Cl)ccc1
• Canonical SMILES: C/C=C(/CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C)\C
• InChI: InChI=1S/C21H24ClN5S/c1-4-16(2)13-26(3)14-20-24-25-21(28-15-17-8-10-23-11-9-17)27(20)19-7-5-6-18(22)12-19/h4-12H,13-15H2,1-3H3/b16-4+
• InChIKey: NMUIWHGJRJNWEU-AYSLTRBKSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(2E)-2-methylbut-2-en-1-yl]amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)[(2E)-2-methylbut-2-en-1-yl]amine
• 别名: (2E)-N-({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-N,2-dimethyl-2-buten-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.192867
• LogD (pH = 7.4): 4.4003882
• Log P: 4.4713025
• 摩尔折射率: 130.7524 cm^3
• 极化性: 46.184147 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: 3.52
• LOG S: -5.28
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8