N,1-dimethyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}azepane-2-carboxamide

• ChemBase编号: 447223
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(ncc(c1)CN(C(=O)C1N(C)CCCCC1)C)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-16-9-6-7-10-18(16)24-15-17(13-21-24)14-23(3)20(25)19-11-5-4-8-12-22(19)2/h6-7,9-10,13,15,19H,4-5,8,11-12,14H2,1-3H3
• InChIKey: UFEFLETUCLQNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}azepane-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}azepane-2-carboxamide
• 别名: N,1-dimethyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46211377
• LogD (pH = 7.4): 2.235701
• Log P: 3.1391664
• 摩尔折射率: 102.1921 cm^3
• 极化性: 39.60159 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.97
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4