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

• ChemBase编号: 623052
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C)CCC2)cn2c(ncc2)cc1
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)C(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C16H17N5O/c1-12-9-14-11-20(6-2-7-21(14)18-12)16(22)13-3-4-15-17-5-8-19(15)10-13/h3-5,8-10H,2,6-7,11H2,1H3
• InChIKey: NWNFHANDPWOLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{imidazo[1,2-a]pyridine-6-carbonyl}-2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 5-{imidazo[1,2-a]pyridine-6-carbonyl}-2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 5-(imidazo[1,2-a]pyridin-6-ylcarbonyl)-2-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47763023
• LogD (pH = 7.4): 0.12534505
• Log P: 0.1496811
• 摩尔折射率: 95.6896 cm^3
• 极化性: 30.929739 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.66
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 1