2-cyclopropyl-5-[1-ethyl-3-(2-methoxyphenoxymethyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidine

• ChemBase编号: 440371
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(nn1CC)COc1c(OC)cccc1)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: COc1ccccc1OCc1nn(c(n1)c1cnc(nc1C)C1CC1)CC
• InChI: InChI=1S/C20H23N5O2/c1-4-25-20(15-11-21-19(14-9-10-14)22-13(15)2)23-18(24-25)12-27-17-8-6-5-7-16(17)26-3/h5-8,11,14H,4,9-10,12H2,1-3H3
• InChIKey: WAHLASHZWMYFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[1-ethyl-3-(2-methoxyphenoxymethyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[2-ethyl-5-(2-methoxyphenoxymethyl)-1,2,4-triazol-3-yl]-4-methylpyrimidine
• 别名: 2-cyclopropyl-5-{1-ethyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazol-5-yl}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.380536
• LogD (pH = 7.4): 3.3807304
• Log P: 3.3807328
• 摩尔折射率: 124.3148 cm^3
• 极化性: 39.456215 Å^3
• 极化表面积: 74.95 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: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.34
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 7