1-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-(2-methylpropyl)-1,4-diazepan-5-one

• ChemBase编号: 383794
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(c(c1C)CC(=O)N1CCC(=O)N(CC1)CC(C)C)C)c1ccccc1
• Canonical SMILES: CC(CN1CCN(CCC1=O)C(=O)Cc1c(C)nn(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)15-25-13-12-24(11-10-21(25)27)22(28)14-20-17(3)23-26(18(20)4)19-8-6-5-7-9-19/h5-9,16H,10-15H2,1-4H3
• InChIKey: WJUHOPVAWVTQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-isobutyl-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.6

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0954356
• LogD (pH = 7.4): 2.096326
• Log P: 2.0963373
• 摩尔折射率: 111.2589 cm^3
• 极化性: 42.87137 Å^3
• 极化表面积: 58.44 Å^2