N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(dimethylamino)benzamide

• ChemBase编号: 637115
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1cc(N(C)C)ccc1)C
• Canonical SMILES: CN(c1cccc(c1)C(=O)NCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H22N4O/c1-11-15(12(2)19-18-11)8-9-17-16(21)13-6-5-7-14(10-13)20(3)4/h5-7,10H,8-9H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: ILJALPSRZGCGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(dimethylamino)benzamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(dimethylamino)benzamide
• 别名: 3-(dimethylamino)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.845925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.792953
• LogD (pH = 7.4): 1.8037176
• Log P: 1.8038559
• 摩尔折射率: 87.2579 cm^3
• 极化性: 31.588705 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.1
• LOG S: -3.08
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5