4-benzyl-3-ethyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 795104
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-4-12-26-17(3)20(14-23-26)22(28)24-13-11-21(27)25(19(5-2)16-24)15-18-9-7-6-8-10-18/h6-10,14,19H,4-5,11-13,15-16H2,1-3H3
• InChIKey: SOQSGDKQPSJXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(5-methyl-1-propylpyrazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-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): 2.6253972
• LogD (pH = 7.4): 2.6254406
• Log P: 2.625441
• 摩尔折射率: 122.2415 cm^3
• 极化性: 41.986973 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6