6-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-cyclopropylpyrimidin-4-ol

• ChemBase编号: 606453
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(nc(c1)O)C1CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1cc(O)nc(n1)C1CC1
• InChI: InChI=1S/C20H20ClN5O/c21-14-5-3-12(4-6-14)19-16-11-26(8-7-17(16)24-25-19)10-15-9-18(27)23-20(22-15)13-1-2-13/h3-6,9,13H,1-2,7-8,10-11H2,(H,24,25)(H,22,23,27)
• InChIKey: CNMDFGDVLOYXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-cyclopropylpyrimidin-4-ol
• IUPAC传统名: 6-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-cyclopropylpyrimidin-4-ol
• 别名: 6-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-cyclopropylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.904391
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5123134
• LogD (pH = 7.4): 4.0419984
• Log P: 4.055443
• 摩尔折射率: 106.2273 cm^3
• 极化性: 41.15305 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.15
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4