N-[2-(dimethylamino)ethyl]-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 574449
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(CCN(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(CCN(C)C)C)C)C
• InChI: InChI=1S/C14H26N4O/c1-11(2)9-12-10-13(18(6)15-12)14(19)17(5)8-7-16(3)4/h10-11H,7-9H2,1-6H3
• InChIKey: TYYPGKDCMKRAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N,2-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3-isobutyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6535141
• LogD (pH = 7.4): 0.10188535
• Log P: 1.2012377
• 摩尔折射率: 90.0978 cm^3
• 极化性: 29.756777 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.21
• LOG S: -2.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6