1-{3-cyclopropyl-5-[2-(phenylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 420432
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(n(nc1C1CC1)CC(O)CC)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CCC(Cn1nc(nc1c1cnc(nc1)Nc1ccccc1)C1CC1)O
• InChI: InChI=1S/C19H22N6O/c1-2-16(26)12-25-18(23-17(24-25)13-8-9-13)14-10-20-19(21-11-14)22-15-6-4-3-5-7-15/h3-7,10-11,13,16,26H,2,8-9,12H2,1H3,(H,20,21,22)
• InChIKey: FIWSDDOGWAPJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclopropyl-5-[2-(phenylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{3-cyclopropyl-5-[2-(phenylamino)pyrimidin-5-yl]-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.76
• LOG S: -3.26
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): 3.1162744
• LogD (pH = 7.4): 3.116309
• Log P: 3.1163106
• 摩尔折射率: 121.5923 cm^3
• 极化性: 38.09073 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.021932
• 质子受体: 6
• 质子供体: 2