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

• ChemBase编号: 512893
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C18H22N4O4/c1-12(23)19-13-6-7-22(10-13)18(24)17-8-14(20-21-17)11-26-16-5-3-4-15(9-16)25-2/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: JXBUVFJFXJJMHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26045656
• LogD (pH = 7.4): 0.25958955
• Log P: 0.26046893
• 摩尔折射率: 95.6219 cm^3
• 极化性: 36.19529 Å^3
• 极化表面积: 96.55 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: -1.46
• LOG S: -1.88
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6