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

• ChemBase编号: 693178
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1ccc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc(nn1C)C(C)C)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)18-13-19(23(6)21-18)20(25)24(12-11-22(4)5)14-17-9-7-16(3)8-10-17/h7-10,13,15H,11-12,14H2,1-6H3
• InChIKey: PAGGHCSBTGYPCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.274624 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39660594
• LogD (pH = 7.4): 2.1521447
• Log P: 3.2505307
• 摩尔折射率: 115.1765 cm^3

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.5