2-[({1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}methyl)sulfanyl]pyrimidine

• ChemBase编号: 459182
• 分子式: C15H13ClFN5S
• 平均质量: 349.8136232
• 单一同位素质量: 349.05642234
• SMILES: n1(c(nc(n1)C)CSc1ncccn1)Cc1c(Cl)cccc1F
• Canonical SMILES: Cc1nc(n(n1)Cc1c(F)cccc1Cl)CSc1ncccn1
• InChI: InChI=1S/C15H13ClFN5S/c1-10-20-14(9-23-15-18-6-3-7-19-15)22(21-10)8-11-12(16)4-2-5-13(11)17/h2-7H,8-9H2,1H3
• InChIKey: KVIJGADXNJTBRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}methyl)sulfanyl]pyrimidine
• IUPAC传统名: 2-[({2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}methyl)sulfanyl]pyrimidine
• 别名: 2-({[1-(2-chloro-6-fluorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}thio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4811003
• LogD (pH = 7.4): 3.4812102
• Log P: 3.4812114
• 摩尔折射率: 101.8501 cm^3
• 极化性: 33.698772 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.98
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5