N-{1-[5-(3-acetylphenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 364153
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H22N4O4/c1-12(24)14-4-3-5-17(8-14)27-11-16-9-18(22-21-16)19(26)23-7-6-15(10-23)20-13(2)25/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: YVFQYYQMEFDMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(3-acetylphenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[5-(3-acetylphenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-[1-({5-[(3-acetylphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.082407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.024224656
• LogD (pH = 7.4): -0.02509166
• Log P: -0.024212286
• 摩尔折射率: 99.5615 cm^3
• 极化性: 37.41093 Å^3
• 极化表面积: 104.39 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: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.89
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6