2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylacetamide

• ChemBase编号: 532532
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(C(C(=O)N(Cc2c(ccc(c2)Cl)OC)C)N)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)C(c1c(C)n[nH]c1C)N)C)Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-9-14(10(2)20-19-9)15(18)16(22)21(3)8-11-7-12(17)5-6-13(11)23-4/h5-7,15H,8,18H2,1-4H3,(H,19,20)
• InChIKey: CHVKQMUTRBHWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylacetamide
• IUPAC传统名: 2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylacetamide
• 别名: 2-amino-N-(5-chloro-2-methoxybenzyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61886626
• LogD (pH = 7.4): 0.9458941
• Log P: 1.2353253
• 摩尔折射率: 91.2861 cm^3
• 极化性: 34.749187 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.25
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5