[(2-chloro-6-fluorophenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 865093
• 分子式: C17H22ClFN4OS
• 平均质量: 384.8991832
• 单一同位素质量: 384.11868824
• SMILES: n1(c(nnc1SC)CN(Cc1c(F)cccc1Cl)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C17H22ClFN4OS/c1-22(10-13-14(18)6-3-7-15(13)19)11-16-20-21-17(25-2)23(16)9-12-5-4-8-24-12/h3,6-7,12H,4-5,8-11H2,1-2H3
• InChIKey: FLJLXOCIBMRPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: (2-chloro-6-fluorobenzyl)methyl{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2871215
• LogD (pH = 7.4): 3.3342047
• Log P: 3.3348393
• 摩尔折射率: 102.1161 cm^3
• 极化性: 38.49158 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.5
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6