1-[(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)methyl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 541048
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2Cc3n(cnc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H23N5O/c1-15-10-16(2)25(22-15)12-17-4-6-18(7-5-17)20(26)23-8-3-9-24-14-21-11-19(24)13-23/h4-7,10-11,14H,3,8-9,12-13H2,1-2H3
• InChIKey: NAMXSDZCWNHQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)methyl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)methyl]-3,5-dimethylpyrazole
• 别名: 8-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6,7,8,9-tetrahydro-5H-imidazo[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): 0.9147524
• LogD (pH = 7.4): 1.3601153
• Log P: 1.392618
• 摩尔折射率: 113.425 cm^3
• 极化性: 37.887222 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.15
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3