N-[3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase编号: 627011
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)Nc1cc(NC(=O)COC)ccc1)C)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H27N5O3/c1-13-17(14(2)23-22-13)9-6-10-24(3)19(26)21-16-8-5-7-15(11-16)20-18(25)12-27-4/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: LKQBCVBMGUBSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC传统名: N-[3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)carbamoyl}amino)phenyl]-2-methoxyacetamide
• 别名: N-[3-({[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino]carbonyl}amino)phenyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.62532
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4777251
• LogD (pH = 7.4): 1.481124
• Log P: 1.48117
• 摩尔折射率: 108.1047 cm^3
• 极化性: 39.231464 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.53
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8