3-[4-(dimethylamino)phenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 554143
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1[nH]cc(c1)CCNC(=O)CCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(CCc1ccc(cc1)N(C)C)NCCc1c[nH]nc1
• InChI: InChI=1S/C16H22N4O/c1-20(2)15-6-3-13(4-7-15)5-8-16(21)17-10-9-14-11-18-19-12-14/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: HUHRIBSSJBZXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• 别名: 3-[4-(dimethylamino)phenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.283309
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7956673
• LogD (pH = 7.4): 1.8962137
• Log P: 1.8976583
• 摩尔折射率: 86.1691 cm^3
• 极化性: 31.96517 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.53
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7