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

• ChemBase编号: 543954
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c12c([nH]nc2CCc2ccccc2)CCN(c2cc(n3ncc(c3)C)ncn2)C1
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)N1CCc2c(C1)c(n[nH]2)CCc1ccccc1
• InChI: InChI=1S/C22H23N7/c1-16-12-25-29(13-16)22-11-21(23-15-24-22)28-10-9-20-18(14-28)19(26-27-20)8-7-17-5-3-2-4-6-17/h2-6,11-13,15H,7-10,14H2,1H3,(H,26,27)
• InChIKey: ZRJBMYAJVYVVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-6-[3-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-6-[3-(2-phenylethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine
• 别名: 5-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-3-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 摩尔折射率: 116.6927 cm^3
• 极化性: 42.08003 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.770059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7457914
• LogD (pH = 7.4): 4.108686
• Log P: 4.1160583

Provided by Chembridge

• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.41