2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N-cyclopropylacetamide

• ChemBase编号: 538227
• 分子式: C17H19ClN4O4
• 平均质量: 378.81016
• 单一同位素质量: 378.10948279
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC(=O)NC1CC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCC(=O)NC1CC1
• InChI: InChI=1S/C17H19ClN4O4/c1-25-12-4-5-15(13(18)7-12)26-9-11-6-14(22-21-11)17(24)19-8-16(23)20-10-2-3-10/h4-7,10H,2-3,8-9H2,1H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: CTZJIIPOYQYWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N-cyclopropylacetamide
• IUPAC传统名: 2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N-cyclopropylacetamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.104051
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0309474
• LogD (pH = 7.4): 1.0227629
• Log P: 1.0310541
• 摩尔折射率: 95.5845 cm^3
• 极化性: 36.314396 Å^3
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.53
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 8