N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methylpropanamide

• ChemBase编号: 776684
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: n1[nH]c(c(c1CCC(=O)N(Cc1c(ccc(c1)Cl)OCC)C)C)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)CCc1n[nH]c(c1C)C)C)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-5-24-17-8-6-15(19)10-14(17)11-22(4)18(23)9-7-16-12(2)13(3)20-21-16/h6,8,10H,5,7,9,11H2,1-4H3,(H,20,21)
• InChIKey: VWDPGBMUMZZHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methylpropanamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methylpropanamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1144705
• LogD (pH = 7.4): 3.1147065
• Log P: 3.1147094
• 摩尔折射率: 97.6659 cm^3
• 极化性: 36.89831 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7