2-[2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 385645
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)Nc1c(CC(=O)N(C)C)cccc1)C
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-13-16(2)25(22-15)12-8-11-24(5)20(27)21-18-10-7-6-9-17(18)14-19(26)23(3)4/h6-7,9-10,13H,8,11-12,14H2,1-5H3,(H,21,27)
• InChIKey: PKEDTNFDJIXARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-({[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• 别名: 2-[2-({[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]carbonyl}amino)phenyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.059848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2203336
• LogD (pH = 7.4): 1.2233531
• Log P: 1.2233927
• 摩尔折射率: 119.9133 cm^3
• 极化性: 40.369987 Å^3
• 极化表面积: 70.47 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: 1.12
• LOG S: -2.87
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7