4-benzyl-3-ethyl-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 588167
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C21H25N5O2/c1-3-17-15-24(21(28)18-13-22-26-12-11-23(2)20(18)26)10-9-19(27)25(17)14-16-7-5-4-6-8-16/h4-8,11-13,17H,3,9-10,14-15H2,1-2H3
• InChIKey: PGSCVZLYCYSMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2307851
• LogD (pH = 7.4): 2.2307854
• Log P: 2.2307854
• 摩尔折射率: 117.5091 cm^3
• 极化性: 40.399647 Å^3
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.82
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 4