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

• ChemBase编号: 339066
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1[nH]c(c(c1CCC(=O)NCC(c1c(C)cccc1)N(C)C)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C19H28N4O/c1-13-8-6-7-9-16(13)18(23(4)5)12-20-19(24)11-10-17-14(2)15(3)21-22-17/h6-9,18H,10-12H2,1-5H3,(H,20,24)(H,21,22)
• InChIKey: BGOREGAQHFERRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.511558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.053489767
• LogD (pH = 7.4): 1.7174911
• Log P: 2.6796849
• 摩尔折射率: 99.4831 cm^3
• 极化性: 37.646935 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: 2.69
• LOG S: -3.89
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7