N'-(3-chloro-2-methylphenyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanediamide

• ChemBase编号: 335900
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(cn(nc1)C)CN(C(=O)CC(=O)Nc1c(c(Cl)ccc1)C)CC
• Canonical SMILES: CCN(C(=O)CC(=O)Nc1cccc(c1C)Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C17H21ClN4O2/c1-4-22(11-13-9-19-21(3)10-13)17(24)8-16(23)20-15-7-5-6-14(18)12(15)2/h5-7,9-10H,4,8,11H2,1-3H3,(H,20,23)
• InChIKey: WSCUAUWCHARGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-2-methylphenyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanediamide
• IUPAC传统名: N'-(3-chloro-2-methylphenyl)-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]propanediamide
• 别名: N'-(3-chloro-2-methylphenyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.066518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.370121
• LogD (pH = 7.4): 2.3701994
• Log P: 2.3702013
• 摩尔折射率: 106.9913 cm^3
• 极化性: 35.608593 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6