5-(3-acetylphenoxymethyl)-N-cyclopentyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 503449
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)NC1CCCC1
• InChI: InChI=1S/C18H21N3O3/c1-12(22)13-5-4-8-16(9-13)24-11-15-10-17(21-20-15)18(23)19-14-6-2-3-7-14/h4-5,8-10,14H,2-3,6-7,11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: UEBCIFVJUJKLJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.110089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1366436
• LogD (pH = 7.4): 2.128571
• Log P: 2.1367488
• 摩尔折射率: 91.1178 cm^3
• 极化性: 34.317932 Å^3
• 极化表面积: 84.08 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: 2
• Log P: 2.73
• LOG S: -5.16
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6