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

• ChemBase编号: 792867
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCC(c1c(Cl)cccc1)N(C)C
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC(c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C18H25ClN4O/c1-12-14(13(2)22-21-12)9-10-18(24)20-11-17(23(3)4)15-7-5-6-8-16(15)19/h5-8,17H,9-11H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: MYFVXVPZFNLHAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.799624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0256848
• LogD (pH = 7.4): 2.375785
• Log P: 2.514341
• 摩尔折射率: 99.2208 cm^3
• 极化性: 37.74323 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: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.15
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7