2-cyclopropyl-5-[1-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]pyrimidine

• ChemBase编号: 547881
• 分子式: C18H17F2N5O
• 平均质量: 357.3572864
• 单一同位素质量: 357.14011663
• SMILES: n1(c(nc(n1)CCOC)c1cnc(nc1)C1CC1)c1c(cc(cc1)F)F
• Canonical SMILES: COCCc1nn(c(n1)c1cnc(nc1)C1CC1)c1ccc(cc1F)F
• InChI: InChI=1S/C18H17F2N5O/c1-26-7-6-16-23-18(12-9-21-17(22-10-12)11-2-3-11)25(24-16)15-5-4-13(19)8-14(15)20/h4-5,8-11H,2-3,6-7H2,1H3
• InChIKey: CVYJOIOUUZXHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[1-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[2-(2,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyrimidine
• 别名: 2-cyclopropyl-5-[1-(2,4-difluorophenyl)-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): 3.4448698
• LogD (pH = 7.4): 3.4448931
• Log P: 3.4448934
• 摩尔折射率: 103.5933 cm^3
• 极化性: 35.2389 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 6