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

• ChemBase编号: 656565
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1(c(nc(n1)CCOC)c1cnc(nc1)C1CC1)Cc1ccc(F)cc1
• Canonical SMILES: COCCc1nn(c(n1)c1cnc(nc1)C1CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5O/c1-26-9-8-17-23-19(15-10-21-18(22-11-15)14-4-5-14)25(24-17)12-13-2-6-16(20)7-3-13/h2-3,6-7,10-11,14H,4-5,8-9,12H2,1H3
• InChIKey: UYURBIUOWMNHIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.372153
• LogD (pH = 7.4): 3.3721874
• Log P: 3.3721879
• 摩尔折射率: 118.5312 cm^3
• 极化性: 36.62065 Å^3
• 极化表面积: 65.72 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: 2.31
• LOG S: -3.75
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 7