N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(3,5-dimethylphenyl)propanediamide

• ChemBase编号: 542447
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1([nH]nc(c1)CNC(=O)CC(=O)Nc1cc(cc(c1)C)C)C1CC1
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCc1cc([nH]n1)C1CC1
• InChI: InChI=1S/C18H22N4O2/c1-11-5-12(2)7-14(6-11)20-18(24)9-17(23)19-10-15-8-16(22-21-15)13-3-4-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: QPMORBZUIMBUIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.036536
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2800982
• LogD (pH = 7.4): 2.280218
• Log P: 2.2802205
• 摩尔折射率: 94.1873 cm^3
• 极化性: 34.753353 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 1.9
• LOG S: -3.2
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6