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

• ChemBase编号: 364825
• 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)CC)C(=O)NCC(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCC(c1ccc(cc1)C)N(C)C)C(C)C
• InChI: InChI=1S/C20H30N4O/c1-7-24-18(12-17(22-24)14(2)3)20(25)21-13-19(23(5)6)16-10-8-15(4)9-11-16/h8-12,14,19H,7,13H2,1-6H3,(H,21,25)
• InChIKey: UUQIABXPULKQBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 114.6986 cm^3
• 极化性: 39.273983 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.390057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7147944
• LogD (pH = 7.4): 2.485921
• Log P: 3.4434297

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.11