2-[3-(2-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methylpyrimidine

• ChemBase编号: 448050
• 分子式: C17H16ClN5
• 平均质量: 325.79544
• 单一同位素质量: 325.10942322
• SMILES: c12c(n[nH]c1CCN(c1nc(ccn1)C)C2)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccnc(n1)N1CCc2c(C1)c(n[nH]2)c1ccccc1Cl
• InChI: InChI=1S/C17H16ClN5/c1-11-6-8-19-17(20-11)23-9-7-15-13(10-23)16(22-21-15)12-4-2-3-5-14(12)18/h2-6,8H,7,9-10H2,1H3,(H,21,22)
• InChIKey: KQCPWQJQTHXIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methylpyrimidine
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methylpyrimidine
• 别名: 3-(2-chlorophenyl)-5-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.199695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3486667
• LogD (pH = 7.4): 3.3646927
• Log P: 3.364901
• 摩尔折射率: 92.8549 cm^3
• 极化性: 35.379925 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.67
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2