1-(2-chlorophenyl)-2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethan-1-ol

• ChemBase编号: 655282
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCC(c1c(Cl)cccc1)O
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCC(c1ccccc1Cl)O)C
• InChI: InChI=1S/C19H22ClN5O/c1-3-10-25-12-15(13(2)24-25)17-8-9-21-19(23-17)22-11-18(26)14-6-4-5-7-16(14)20/h4-9,12,18,26H,3,10-11H2,1-2H3,(H,21,22,23)
• InChIKey: RLPJAXINUPFILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethan-1-ol
• IUPAC传统名: 1-(2-chlorophenyl)-2-{[4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]amino}ethanol
• 别名: 1-(2-chlorophenyl)-2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 13.762035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3687916
• LogD (pH = 7.4): 3.3710892
• Log P: 3.3711188
• 摩尔折射率: 115.7737 cm^3
• 极化性: 40.4063 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.87
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7