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

• ChemBase编号: 825755
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C19H28N4O/c1-13(2)16-11-17(23(6)21-16)19(24)20-12-18(22(4)5)15-10-8-7-9-14(15)3/h7-11,13,18H,12H2,1-6H3,(H,20,24)
• InChIKey: MEMLPHZZMCZKBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35404325
• LogD (pH = 7.4): 2.1248956
• Log P: 3.0866218
• 摩尔折射率: 109.95 cm^3
• 极化性: 37.431072 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6