N'-methyl-N'-phenyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]ethanediamide

• ChemBase编号: 428246
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C(=O)N(c1ccccc1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)C(=O)N(c1ccccc1)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)23(12-17-14(3)20-22(6)15(17)4)19(25)18(24)21(5)16-10-8-7-9-11-16/h7-11,13H,12H2,1-6H3
• InChIKey: PNIDVYISLCGZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-methyl-N'-phenyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]ethanediamide
• IUPAC传统名: N-isopropyl-N'-methyl-N'-phenyl-N-[(trimethylpyrazol-4-yl)methyl]ethanediamide
• 别名: N-isopropyl-N'-methyl-N'-phenyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]ethanediamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9296026
• LogD (pH = 7.4): 1.9316474
• Log P: 1.9316735
• 摩尔折射率: 109.872 cm^3
• 极化性: 37.309002 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.71
• LOG S: -4.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5