4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 819781
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12c(N3Cc4c([nH]nc4CC)CC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCc3c(C2)c(CC)n[nH]3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H23N7/c1-4-6-15-19-16-11(9-18-23(16)3)17(20-15)24-8-7-14-12(10-24)13(5-2)21-22-14/h9H,4-8,10H2,1-3H3,(H,21,22)
• InChIKey: FUCGXFXBFAVZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 4-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-methyl-6-propylpyrazolo[3,4-d]pyrimidine
• 别名: 4-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.786204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.740813
• LogD (pH = 7.4): 2.8322885
• Log P: 2.833585
• 摩尔折射率: 107.3163 cm^3
• 极化性: 35.255825 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.77
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4