methyl 5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 760718
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C17H18N6O3/c1-11-7-18-15-13(8-19-23(15)9-11)16(24)21-4-3-5-22-12(10-21)6-14(20-22)17(25)26-2/h6-9H,3-5,10H2,1-2H3
• InChIKey: CMUKDPWWDDBYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(6-methylpyrazolo[1,5-a]pyrimidin-3-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): 0.61447936
• LogD (pH = 7.4): 0.61448276
• Log P: 0.6144828
• 摩尔折射率: 115.6298 cm^3
• 极化性: 34.565174 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: 1.0
• LOG S: -2.63
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3