N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethylazepane-2-carboxamide

• ChemBase编号: 752152
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(ncc(c1)CN(C(=O)C1N(C)CCCCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C20H28N4O2/c1-22-11-6-4-5-10-19(22)20(25)23(2)14-16-13-21-24(15-16)17-8-7-9-18(12-17)26-3/h7-9,12-13,15,19H,4-6,10-11,14H2,1-3H3
• InChIKey: LFWKRLKIZKHWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethylazepane-2-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N,1-dimethylazepane-2-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20904082
• LogD (pH = 7.4): 1.5645447
• Log P: 2.4680738
• 摩尔折射率: 103.6141 cm^3
• 极化性: 40.343163 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.37
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5