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

• ChemBase编号: 375935
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C17H17N5O3/c1-25-17(24)13-9-12-11-20(6-4-8-22(12)19-13)16(23)14-10-18-15-5-2-3-7-21(14)15/h2-3,5,7,9-10H,4,6,8,11H2,1H3
• InChIKey: AKIIMDDPMGEQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{imidazo[1,2-a]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{imidazo[1,2-a]pyridine-3-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.046473425
• LogD (pH = 7.4): 0.12649594
• Log P: 0.12763935
• 摩尔折射率: 102.6289 cm^3
• 极化性: 33.66398 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.42
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3