3-(2-hydroxyphenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 686428
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C17H21N3O3/c1-23-11-17(8-4-5-9-17)18-16(22)14-10-13(19-20-14)12-6-2-3-7-15(12)21/h2-3,6-7,10,21H,4-5,8-9,11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: RDQNCEYTZMGJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[1-(methoxymethyl)cyclopentyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.812635
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2325346
• LogD (pH = 7.4): 2.2164369
• Log P: 2.2327528
• 摩尔折射率: 87.6894 cm^3
• 极化性: 34.385876 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 0.44
• LOG S: -1.3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5