1-benzyl-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 549623
• 分子式: C25H27N7O2
• 平均质量: 457.52758
• 单一同位素质量: 457.22262314
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1nn3c(c1)nc(cc3C)C)C2)C(=O)N(C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C25H27N7O2/c1-16-12-17(2)32-22(26-16)13-20(27-32)24(33)30-11-10-21-19(15-30)23(25(34)29(3)4)28-31(21)14-18-8-6-5-7-9-18/h5-9,12-13H,10-11,14-15H2,1-4H3
• InChIKey: ALEWGKCENMIHIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9595792
• LogD (pH = 7.4): 1.959584
• Log P: 1.9595841
• 摩尔折射率: 151.9405 cm^3
• 极化性: 47.851345 Å^3
• 极化表面积: 88.63 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: 7
• 质子供体: 0
• Log P: 1.74
• LOG S: -5.3
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 4