3-{4-[3-(dimethylamino)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide

• ChemBase编号: 861090
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(c(nn(c1C)CCC(=O)N)C)c1cc(N(C)C)ccc1
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C16H22N4O/c1-11-16(12(2)20(18-11)9-8-15(17)21)13-6-5-7-14(10-13)19(3)4/h5-7,10H,8-9H2,1-4H3,(H2,17,21)
• InChIKey: FKUGBCGBSJKLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(dimethylamino)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide
• IUPAC传统名: 3-{4-[3-(dimethylamino)phenyl]-3,5-dimethylpyrazol-1-yl}propanamide
• 别名: 3-{4-[3-(dimethylamino)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.34034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2690256
• LogD (pH = 7.4): 1.3935219
• Log P: 1.39536
• 摩尔折射率: 96.8736 cm^3
• 极化性: 33.172684 Å^3
• 极化表面积: 64.15 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: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.0
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5