N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 821816
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCC(c1ccc(cc1)C)N(C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCC(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C22H26N4O2/c1-15-8-10-16(11-9-15)21(26(2)3)14-23-22(27)20-13-19(24-25-20)17-6-5-7-18(12-17)28-4/h5-13,21H,14H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: YFRGTYOQVOKEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.396625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.735129
• LogD (pH = 7.4): 2.5016994
• Log P: 3.2307088
• 摩尔折射率: 112.1685 cm^3
• 极化性: 43.711834 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.05
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7