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

• ChemBase编号: 448758
• 分子式: C21H20ClN5OS
• 平均质量: 425.9344
• 单一同位素质量: 425.10770897
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cocc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccncc1)CN(Cc1ccoc1)C
• InChI: InChI=1S/C21H20ClN5OS/c1-26(12-17-7-10-28-14-17)13-20-24-25-21(29-15-16-5-8-23-9-6-16)27(20)19-4-2-3-18(22)11-19/h2-11,14H,12-13,15H2,1H3
• InChIKey: QHBKWDGJYSLWOE-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-3-ylmethyl)methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(furan-3-ylmethyl)methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(3-furylmethyl)methylamine

理论计算性质

JChem

• Log P: 3.974775
• 摩尔折射率: 128.7602 cm^3
• 极化性: 45.507954 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3099883
• LogD (pH = 7.4): 3.959266

Provided by Chembridge

• Log P: 2.37
• LOG S: -4.42
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0