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

• ChemBase编号: 346769
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2Cc3n(cnc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H21N5O/c1-14-10-15(2)24(21-14)17-6-4-16(5-7-17)19(25)22-8-3-9-23-13-20-11-18(23)12-22/h4-7,10-11,13H,3,8-9,12H2,1-2H3
• InChIKey: CPNVSPZERITHQH-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)-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)-3,5-dimethylpyrazole
• 别名: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)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): 0.84969133
• LogD (pH = 7.4): 1.293619
• Log P: 1.3261033
• 摩尔折射率: 98.2707 cm^3
• 极化性: 36.801846 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.33
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2