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

• ChemBase编号: 344888
• 分子式: C26H28ClN5S
• 平均质量: 478.05202
• 单一同位素质量: 477.1753946
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(cc1)C(C)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H28ClN5S/c1-19(2)22-9-7-20(8-10-22)16-31(3)17-25-29-30-26(33-18-21-11-13-28-14-12-21)32(25)24-6-4-5-23(27)15-24/h4-15,19H,16-18H2,1-3H3
• InChIKey: FGQKNXCDRZQKFR-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}(methyl){[4-(propan-2-yl)phenyl]methyl}amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}[(4-isopropylphenyl)methyl]methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(4-isopropylbenzyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8552237
• LogD (pH = 7.4): 6.0167794
• Log P: 6.079539
• 摩尔折射率: 150.4376 cm^3
• 极化性: 54.109657 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -7.08
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8