4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine

• ChemBase编号: 574150
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1(ncc(c1)c1nc(N2Cc3c([nH]nc3)CC2)ncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H19N7O/c1-28-19-5-3-2-4-18(19)27-13-15(11-23-27)16-6-8-21-20(24-16)26-9-7-17-14(12-26)10-22-25-17/h2-6,8,10-11,13H,7,9,12H2,1H3,(H,22,25)
• InChIKey: YWVWYIJYYVEQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine
• 别名: 5-{4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.015842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5560691
• LogD (pH = 7.4): 2.5576136
• Log P: 2.5576336
• 摩尔折射率: 108.2835 cm^3
• 极化性: 41.351665 Å^3
• 极化表面积: 84.75 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: 1
• Log P: 2.98
• LOG S: -4.47
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 4