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

• ChemBase编号: 828041
• 分子式: C17H17ClFN5S
• 平均质量: 377.8667832
• 单一同位素质量: 377.08772247
• SMILES: n1c(nn(c1C1CNCC1)Cc1c(Cl)cccc1F)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nc(n(n1)Cc1c(F)cccc1Cl)C1CCNC1
• InChI: InChI=1S/C17H17ClFN5S/c1-10-21-15(9-25-10)16-22-17(11-5-6-20-7-11)24(23-16)8-12-13(18)3-2-4-14(12)19/h2-4,9,11,20H,5-8H2,1H3
• InChIKey: BKEBQKBQPOTCMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23579882
• LogD (pH = 7.4): 0.68651956
• Log P: 3.5947206
• 摩尔折射率: 118.5748 cm^3
• 极化性: 37.11751 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.09
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4