1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 719113
• 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)COc1c(OC)cccc1)C(=O)N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C18H22N4O4/c1-19-17(23)12-7-8-22(10-12)18(24)14-9-13(20-21-14)11-26-16-6-4-3-5-15(16)25-2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: BTXRZHNCDRBLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
• 别名: 1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.083268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49157485
• LogD (pH = 7.4): 0.4907095
• Log P: 0.49158716
• 摩尔折射率: 96.0075 cm^3
• 极化性: 36.19675 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: -1.44
• LOG S: -1.89
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6