1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 471569
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)14-18-15-20(23(4)22-18)21(26)25-11-7-10-24(12-13-25)19-9-6-5-8-17(19)3/h5-6,8-9,15-16H,7,10-14H2,1-4H3
• InChIKey: WHEPFBMZYQCWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3674507
• LogD (pH = 7.4): 3.4923646
• Log P: 3.494214
• 摩尔折射率: 118.5339 cm^3
• 极化性: 40.00084 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4