N-cyclohexyl-N-ethyl-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 401821
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N(C2CCCCC2)CC)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1OC)C1CCCCC1
• InChI: InChI=1S/C20H27N3O3/c1-3-23(16-9-5-4-6-10-16)20(24)17-13-15(21-22-17)14-26-19-12-8-7-11-18(19)25-2/h7-8,11-13,16H,3-6,9-10,14H2,1-2H3,(H,21,22)
• InChIKey: MRKDEYOXXDNPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-ethyl-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-ethyl-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-cyclohexyl-N-ethyl-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4464703
• LogD (pH = 7.4): 3.4455986
• Log P: 3.4464827
• 摩尔折射率: 101.4245 cm^3
• 极化性: 38.615833 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7