1-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 744300
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(ncnn1C)c1nc(N2CC(c3c(C)cccc3)(CC2)O)ncc1
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)c1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C18H20N6O/c1-13-5-3-4-6-14(13)18(25)8-10-24(11-18)17-19-9-7-15(22-17)16-20-12-21-23(16)2/h3-7,9,12,25H,8,10-11H2,1-2H3
• InChIKey: WYRBZPIMMFQECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]pyrrolidin-3-ol

理论计算性质

JChem

• 极化性: 36.257874 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.659953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4079146
• LogD (pH = 7.4): 2.4082844
• Log P: 2.4082894
• 摩尔折射率: 118.3063 cm^3

Provided by Chembridge

• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.37