2-methyl-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-imidazole

• ChemBase编号: 778295
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc([nH]c1)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1c[nH]c(n1)C)N1CCCC1
• InChI: InChI=1S/C17H22N6O2/c1-12-18-10-15(19-12)17(25)22-7-4-8-23-13(11-22)9-14(20-23)16(24)21-5-2-3-6-21/h9-10H,2-8,11H2,1H3,(H,18,19)
• InChIKey: ZAFSVCMXCVVMCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-imidazole
• IUPAC传统名: 2-methyl-4-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-imidazole
• 别名: 5-[(2-methyl-1H-imidazol-4-yl)carbonyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 11.412844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31456786
• LogD (pH = 7.4): -0.28829464
• Log P: -0.28790742
• 摩尔折射率: 104.284 cm^3
• 极化性: 34.33766 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.36
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2