N'-(3-chloro-2-methylphenyl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]propanediamide

• ChemBase编号: 425701
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)CC(=O)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)CC(=O)Nc1cccc(c1C)Cl)C
• InChI: InChI=1S/C19H25ClN4O2/c1-5-9-24-14(4)15(13(3)23-24)11-21-18(25)10-19(26)22-17-8-6-7-16(20)12(17)2/h6-8H,5,9-11H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: PXDAJUJNLCGBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-2-methylphenyl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]propanediamide
• IUPAC传统名: N'-(3-chloro-2-methylphenyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]propanediamide
• 别名: N-(3-chloro-2-methylphenyl)-N'-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.097175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.998045
• LogD (pH = 7.4): 2.999954
• Log P: 2.9999793
• 摩尔折射率: 116.3598 cm^3
• 极化性: 39.123283 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7