5,7-dimethyl-3-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 766609
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c12n(ncc1CN1Cc3c(n[nH]c3CC1)C(C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C18H24N6/c1-11(2)17-15-10-23(6-5-16(15)21-22-17)9-14-8-19-24-13(4)7-12(3)20-18(14)24/h7-8,11H,5-6,9-10H2,1-4H3,(H,21,22)
• InChIKey: ZOAXSFBKHHXXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-3-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 3-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
• 别名: 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.730864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19963275
• LogD (pH = 7.4): 1.7769957
• Log P: 2.0600386
• 摩尔折射率: 107.4479 cm^3
• 极化性: 35.83569 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.22
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3