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

• ChemBase编号: 739053
• 分子式: C21H20ClN5OS
• 平均质量: 425.9344
• 单一同位素质量: 425.10770897
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1occc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccncc1)CN(Cc1ccco1)C
• InChI: InChI=1S/C21H20ClN5OS/c1-26(13-19-6-3-11-28-19)14-20-24-25-21(29-15-16-7-9-23-10-8-16)27(20)18-5-2-4-17(22)12-18/h2-12H,13-15H2,1H3
• InChIKey: JCANRYWVNOYPAA-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}(furan-2-ylmethyl)methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(furan-2-ylmethyl)methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(2-furylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2253838
• LogD (pH = 7.4): 3.879065
• Log P: 3.894776
• 摩尔折射率: 128.6377 cm^3
• 极化性: 45.508717 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.87
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8