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

• ChemBase编号: 584110
• 分子式: C19H16ClN7
• 平均质量: 377.83024
• 单一同位素质量: 377.11557123
• SMILES: n1(ncc(c1)c1nc(N2CC(n3nccc3)C2)ncc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1ncc(c1)c1ccnc(n1)N1CC(C1)n1cccn1
• InChI: InChI=1S/C19H16ClN7/c20-16-4-1-2-5-18(16)27-11-14(10-23-27)17-6-8-21-19(24-17)25-12-15(13-25)26-9-3-7-22-26/h1-11,15H,12-13H2
• InChIKey: NBOHVZFBUPLUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-2-[3-(1H-pyrazol-1-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 4-[1-(2-chlorophenyl)pyrazol-4-yl]-2-[3-(pyrazol-1-yl)azetidin-1-yl]pyrimidine
• 别名: 4-[1-(2-chlorophenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6758375
• LogD (pH = 7.4): 3.6773086
• Log P: 3.6773272
• 摩尔折射率: 115.7212 cm^3
• 极化性: 40.70557 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4