5-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 683337
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(c2CN(c3n4c(nc(c3)CC)ccn4)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: CCc1cc(N2CCc3c(C2)c(n[nH]3)C(=O)N(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H21N7O/c1-4-11-9-15(24-14(19-11)5-7-18-24)23-8-6-13-12(10-23)16(21-20-13)17(25)22(2)3/h5,7,9H,4,6,8,10H2,1-3H3,(H,20,21)
• InChIKey: TWZKPAPINMUMAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.931091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1258371
• LogD (pH = 7.4): 1.1246556
• Log P: 1.1259016
• 摩尔折射率: 106.7712 cm^3
• 极化性: 34.80507 Å^3
• 极化表面积: 82.42 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: -0.56
• LOG S: -2.51
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 3