{[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}[(2,4-dimethylphenyl)methyl]methylamine

• ChemBase编号: 729081
• 分子式: C25H26ClN5S
• 平均质量: 464.02544
• 单一同位素质量: 463.15974454
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(cc(cc1)C)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C25H26ClN5S/c1-18-7-8-21(19(2)13-18)15-30(3)16-24-28-29-25(32-17-20-9-11-27-12-10-20)31(24)23-6-4-5-22(26)14-23/h4-14H,15-17H2,1-3H3
• InChIKey: YYXBWUCRRSETLP-UHFFFAOYSA-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}[(2,4-dimethylphenyl)methyl]methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}[(2,4-dimethylphenyl)methyl]methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(2,4-dimethylbenzyl)methylamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.14
• LOG S: -6.53
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5

JChem

• LogD (pH = 5.5): 4.5186253
• LogD (pH = 7.4): 5.779576
• Log P: 5.8613725
• 摩尔折射率: 146.3292 cm^3
• 极化性: 52.1882 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: false
• 质子受体: 4
• 质子供体: 0