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

• ChemBase编号: 610243
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H26N4O3S/c1-12(2)10-13-11-14(17(3)16-13)15(20)18-6-5-7-19(9-8-18)23(4,21)22/h11-12H,5-10H2,1-4H3
• InChIKey: FUIVADPNQNAEQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18847892
• LogD (pH = 7.4): -0.1883954
• Log P: -0.18839434
• 摩尔折射率: 100.8664 cm^3
• 极化性: 34.725872 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.87
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3