1-(cyclopropylmethyl)-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 659108
• 分子式: C22H27N7O2
• 平均质量: 421.49548
• 单一同位素质量: 421.22262314
• SMILES: c12c(nn(c1CCN(C(=O)c1nn3c(c1)nc(cc3C)C)C2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1nn2c(c1)nc(cc2C)C)CC1CC1
• InChI: InChI=1S/C22H27N7O2/c1-4-23-21(30)20-16-12-27(8-7-18(16)28(26-20)11-15-5-6-15)22(31)17-10-19-24-13(2)9-14(3)29(19)25-17/h9-10,15H,4-8,11-12H2,1-3H3,(H,23,30)
• InChIKey: CUEAWYYBMXXDGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1488152
• LogD (pH = 7.4): 1.1488199
• Log P: 1.1488202
• 摩尔折射率: 139.1218 cm^3
• 极化性: 43.08776 Å^3
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -6.13
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 4