4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-[3-(1H-pyrazol-1-yl)azetidin-1-yl]pyrimidine

• ChemBase编号: 747779
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1(ncc(c1)c1nc(N2CC(n3nccc3)C2)ncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)N1CC(C1)n1cccn1
• InChI: InChI=1S/C20H19N7O/c1-28-19-6-3-2-5-18(19)27-12-15(11-23-27)17-7-9-21-20(24-17)25-13-16(14-25)26-10-4-8-22-26/h2-12,16H,13-14H2,1H3
• InChIKey: KMOYTJHZAAYPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-[3-(1H-pyrazol-1-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-2-[3-(pyrazol-1-yl)azetidin-1-yl]pyrimidine
• 别名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-[3-(1H-pyrazol-1-yl)azetidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9141228
• LogD (pH = 7.4): 2.9155927
• Log P: 2.9156113
• 摩尔折射率: 117.3796 cm^3
• 极化性: 41.35462 Å^3
• 极化表面积: 73.89 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: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.69
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 5