1-[(2-chloro-6-fluorophenyl)methyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 575567
• 分子式: C13H10ClFN4S
• 平均质量: 308.7617032
• 单一同位素质量: 308.02987324
• SMILES: n1(c(ncn1)Cc1ncsc1)Cc1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1Cc1ncsc1)Cl
• InChI: InChI=1S/C13H10ClFN4S/c14-11-2-1-3-12(15)10(11)5-19-13(16-7-18-19)4-9-6-20-8-17-9/h1-3,6-8H,4-5H2
• InChIKey: FMLANBMPQDNIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-(1,3-thiazol-4-ylmethyl)-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.18738
• LogD (pH = 7.4): 3.1878476
• Log P: 3.1878536
• 摩尔折射率: 87.7683 cm^3
• 极化性: 28.400106 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.93
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4