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

• ChemBase编号: 754108
• 分子式: C17H19ClN4OS
• 平均质量: 362.87696
• 单一同位素质量: 362.09680993
• SMILES: n1(c(nnc1)CNCc1oc(cc1)Sc1ccc(Cl)cc1)CCC
• Canonical SMILES: CCCn1cnnc1CNCc1ccc(o1)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN4OS/c1-2-9-22-12-20-21-16(22)11-19-10-14-5-8-17(23-14)24-15-6-3-13(18)4-7-15/h3-8,12,19H,2,9-11H2,1H3
• InChIKey: MVMREFVDRURGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: ({5-[(4-chlorophenyl)thio]-2-furyl}methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7613573
• LogD (pH = 7.4): 3.2825892
• Log P: 3.2956507
• 摩尔折射率: 99.719 cm^3
• 极化性: 37.887096 Å^3
• 极化表面积: 55.88 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.09
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 8