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

• ChemBase编号: 608430
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: N1(c2nc(c3cn(nc3)c3cc(OC)ccc3)ccn2)CC(n2nccc2)C1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1ccnc(n1)N1CC(C1)n1cccn1
• InChI: InChI=1S/C20H19N7O/c1-28-18-5-2-4-16(10-18)27-12-15(11-23-27)19-6-8-21-20(24-19)25-13-17(14-25)26-9-3-7-22-26/h2-12,17H,13-14H2,1H3
• InChIKey: BOZRLIILURRRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-2-[3-(1H-pyrazol-1-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-2-[3-(pyrazol-1-yl)azetidin-1-yl]pyrimidine
• 别名: 4-[1-(3-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): 2.91412
• LogD (pH = 7.4): 2.9155924
• Log P: 2.9156113
• 摩尔折射率: 117.3796 cm^3
• 极化性: 41.350998 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