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

• ChemBase编号: 849289
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(n[nH]c1CCN(c1cc(n3ncc(c3)C)ncn1)C2)C(CCC)C
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)c1ncnc(c1)n1ncc(c1)C)C
• InChI: InChI=1S/C19H25N7/c1-4-5-14(3)19-15-11-25(7-6-16(15)23-24-19)17-8-18(21-12-20-17)26-10-13(2)9-22-26/h8-10,12,14H,4-7,11H2,1-3H3,(H,23,24)
• InChIKey: DJAKJVXXWQKOCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5998473
• LogD (pH = 7.4): 3.9624407
• Log P: 3.969809
• 摩尔折射率: 105.7732 cm^3
• 极化性: 38.089977 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: 14.707514

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.19
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5