({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase编号: 362045
• 分子式: C17H17ClN4OS
• 平均质量: 360.86108
• 单一同位素质量: 360.08115986
• SMILES: n12c(nnc1CCC2)CNCc1oc(cc1)Sc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(o1)CNCc1nnc2n1CCC2
• InChI: InChI=1S/C17H17ClN4OS/c18-12-3-6-14(7-4-12)24-17-8-5-13(23-17)10-19-11-16-21-20-15-2-1-9-22(15)16/h3-8,19H,1-2,9-11H2
• InChIKey: LQHKRBRCXOBWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• 别名: ({5-[(4-chlorophenyl)thio]-2-furyl}methyl)(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.211736
• LogD (pH = 7.4): 2.7524557
• Log P: 2.7663882
• 摩尔折射率: 97.7824 cm^3
• 极化性: 37.088413 Å^3
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.41
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 6