5-(3-acetylphenoxymethyl)-N-cycloheptyl-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 712568
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N(C2CCCCCC2)C)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C1CCCCCC1
• InChI: InChI=1S/C21H27N3O3/c1-15(25)16-8-7-11-19(12-16)27-14-17-13-20(23-22-17)21(26)24(2)18-9-5-3-4-6-10-18/h7-8,11-13,18H,3-6,9-10,14H2,1-2H3,(H,22,23)
• InChIKey: UZGWIENTAQROSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-cycloheptyl-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-cycloheptyl-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-cycloheptyl-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.084125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2495499
• LogD (pH = 7.4): 3.2486863
• Log P: 3.2495623
• 摩尔折射率: 105.2165 cm^3
• 极化性: 39.831078 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6