N-[2-(dimethylamino)ethyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 557835
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(c(n(nc1)CCC)C)C(=O)N(CCN(C)C)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C13H24N4O/c1-6-7-17-11(2)12(10-14-17)13(18)16(5)9-8-15(3)4/h10H,6-9H2,1-5H3
• InChIKey: LRAWFGKEEGWGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N,5-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0581012
• LogD (pH = 7.4): -0.30274695
• Log P: 0.7966345
• 摩尔折射率: 86.2746 cm^3
• 极化性: 27.917301 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: 0.48
• LOG S: -1.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6