5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 639146
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCn2c(C1)cnc2)C)C
• InChI: InChI=1S/C16H23N5O/c1-12(2)7-13-8-15(19(3)18-13)16(22)20-5-4-6-21-11-17-9-14(21)10-20/h8-9,11-12H,4-7,10H2,1-3H3
• InChIKey: OYXUVUTWUAEDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole
• IUPAC传统名: 5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-methyl-3-(2-methylpropyl)pyrazole
• 别名: 8-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 0.34552836
• LogD (pH = 7.4): 0.78823996
• Log P: 0.8207083
• 摩尔折射率: 97.3167 cm^3
• 极化性: 32.078552 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: -0.4
• LOG S: -2.37
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3