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

• ChemBase编号: 602799
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(C2CCCC2)CC)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1OC)C1CCCC1
• InChI: InChI=1S/C19H25N3O3/c1-3-22(15-8-4-5-9-15)19(23)16-12-14(20-21-16)13-25-18-11-7-6-10-17(18)24-2/h6-7,10-12,15H,3-5,8-9,13H2,1-2H3,(H,20,21)
• InChIKey: SWXJJJHEKFZXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-ethyl-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-ethyl-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-cyclopentyl-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): 3.0019016
• LogD (pH = 7.4): 3.00103
• Log P: 3.001914
• 摩尔折射率: 96.8235 cm^3
• 极化性: 36.77736 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: 1.75
• LOG S: -3.2
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7