4-benzyl-3-ethyl-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 845797
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-5-18-15-25(22(28)20-13-19(16(2)3)23-24(20)4)12-11-21(27)26(18)14-17-9-7-6-8-10-17/h6-10,13,16,18H,5,11-12,14-15H2,1-4H3
• InChIKey: QVAHNFVUHXMGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-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): 2.841369
• LogD (pH = 7.4): 2.8414419
• Log P: 2.8414428
• 摩尔折射率: 121.4896 cm^3
• 极化性: 41.986286 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5