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

• ChemBase编号: 755550
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C18H19N5O3/c1-12-5-3-6-16-19-15(11-22(12)16)17(24)21-7-4-8-23-13(10-21)9-14(20-23)18(25)26-2/h3,5-6,9,11H,4,7-8,10H2,1-2H3
• InChIKey: LMLZPRFTNPXCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(5-methylimidazo[1,2-a]pyridin-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7880687
• LogD (pH = 7.4): 0.7929868
• Log P: 0.7930499
• 摩尔折射率: 107.5291 cm^3
• 极化性: 35.422573 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: 1.38
• LOG S: -2.95
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3