methyl 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 517868
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c12n(nc(c1)C(=O)N1Cc3n(nc(c3)C(=O)OC)CCC1)c(cc(n2)C)C
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C18H20N6O3/c1-11-7-12(2)24-16(19-11)9-14(21-24)17(25)22-5-4-6-23-13(10-22)8-15(20-23)18(26)27-3/h7-9H,4-6,10H2,1-3H3
• InChIKey: NYSKWPBWFWSOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8178388
• LogD (pH = 7.4): 0.8178432
• Log P: 0.81784326
• 摩尔折射率: 119.9578 cm^3
• 极化性: 36.31886 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.16
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3