5-{3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 832029
• 分子式: C17H16FN5S
• 平均质量: 341.4058432
• 单一同位素质量: 341.11104476
• SMILES: n1c(n(nc1C1CC1)Cc1ccc(F)cc1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)c1nc(nn1Cc1ccc(cc1)F)C1CC1
• InChI: InChI=1S/C17H16FN5S/c1-24-17-19-8-13(9-20-17)16-21-15(12-4-5-12)22-23(16)10-11-2-6-14(18)7-3-11/h2-3,6-9,12H,4-5,10H2,1H3
• InChIKey: LLJZJWOUSHLUBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1354995
• LogD (pH = 7.4): 4.1355243
• Log P: 4.1355247
• 摩尔折射率: 115.4589 cm^3
• 极化性: 35.39143 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: 2.97
• LOG S: -4.23
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5