N'-(2,3-dimethylphenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)propanediamide

• ChemBase编号: 533799
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(CC(=O)Nc1c(c(ccc1)C)C)N(Cc1[nH]ncc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CC(=O)N(Cc1[nH]ncc1)C
• InChI: InChI=1S/C16H20N4O2/c1-11-5-4-6-14(12(11)2)18-15(21)9-16(22)20(3)10-13-7-8-17-19-13/h4-8H,9-10H2,1-3H3,(H,17,19)(H,18,21)
• InChIKey: VEPYIJQTLIXTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,3-dimethylphenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)propanediamide
• IUPAC传统名: N'-(2,3-dimethylphenyl)-N-methyl-N-(2H-pyrazol-3-ylmethyl)propanediamide
• 别名: N'-(2,3-dimethylphenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.746157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7189497
• LogD (pH = 7.4): 1.7190914
• Log P: 1.7190951
• 摩尔折射率: 87.1406 cm^3
• 极化性: 31.879635 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.02
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5