5-{1-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 315692
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(c(nn(c1C)CC)C)C(n1nnc(c1)c1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(n1nnc(c1)c1cnc(nc1)c1ccccn1)C)C
• InChI: InChI=1S/C20H22N8/c1-5-27-14(3)19(13(2)25-27)15(4)28-12-18(24-26-28)16-10-22-20(23-11-16)17-8-6-7-9-21-17/h6-12,15H,5H2,1-4H3
• InChIKey: KJILHVVMYOVHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,2,3-triazol-4-yl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{1-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.61907
• LogD (pH = 7.4): 2.6209192
• Log P: 2.6209428
• 摩尔折射率: 140.0537 cm^3
• 极化性: 41.956142 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.56
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5