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

• ChemBase编号: 786761
• 分子式: C23H28ClN5S
• 平均质量: 442.01992
• 单一同位素质量: 441.1753946
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CC1CCCCC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)CC1CCCCC1
• InChI: InChI=1S/C23H28ClN5S/c1-28(15-18-6-3-2-4-7-18)16-22-26-27-23(30-17-19-10-12-25-13-11-19)29(22)21-9-5-8-20(24)14-21/h5,8-14,18H,2-4,6-7,15-17H2,1H3
• InChIKey: AHMJYMHXVNLHPM-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}(cyclohexylmethyl)methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(cyclohexylmethyl)methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(cyclohexylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0220041
• LogD (pH = 7.4): 4.8079324
• Log P: 5.2243395
• 摩尔折射率: 137.3792 cm^3
• 极化性: 49.378464 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -5.21
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8