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

• ChemBase编号: 422743
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCn2c(C1)cnc2)C(C)C
• InChI: InChI=1S/C16H23N5O/c1-4-21-15(8-14(18-21)12(2)3)16(22)19-6-5-7-20-11-17-9-13(20)10-19/h8-9,11-12H,4-7,10H2,1-3H3
• InChIKey: RQTSWORUUBLJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-isopropylpyrazole
• 别名: 8-[(1-ethyl-3-isopropyl-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): 0.51375026
• LogD (pH = 7.4): 0.9564466
• Log P: 0.9889147
• 摩尔折射率: 97.4902 cm^3
• 极化性: 32.078144 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