N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide

• ChemBase编号: 715567
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: c1([nH]nc(c1)CN(C(=O)COc1c(cc(cc1)Cl)Cl)C)C1CC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C16H17Cl2N3O2/c1-21(8-12-7-14(20-19-12)10-2-3-10)16(22)9-23-15-5-4-11(17)6-13(15)18/h4-7,10H,2-3,8-9H2,1H3,(H,19,20)
• InChIKey: KRNBPNPZAAOVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.066623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.875395
• LogD (pH = 7.4): 2.8755147
• Log P: 2.8755164
• 摩尔折射率: 89.9519 cm^3
• 极化性: 34.522522 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.2
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6