N-cyclopropyl-N'-(2-methylphenyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanediamide

• ChemBase编号: 774388
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC(=O)Nc1c(C)cccc1)C1CC1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26N4O2/c1-13-7-5-6-8-18(13)21-19(25)11-20(26)24(16-9-10-16)12-17-14(2)22-23(4)15(17)3/h5-8,16H,9-12H2,1-4H3,(H,21,25)
• InChIKey: MMXDSTCKQSFWOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.117181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2037735
• LogD (pH = 7.4): 2.2058177
• Log P: 2.2058446
• 摩尔折射率: 114.3903 cm^3
• 极化性: 38.348946 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: 1.1
• LOG S: -2.72
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6