N-[3-(dimethylamino)propyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 397173
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(c(n(nc1)CCC)C)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(CCCN(C)C)C
• InChI: InChI=1S/C14H26N4O/c1-6-8-18-12(2)13(11-15-18)14(19)17(5)10-7-9-16(3)4/h11H,6-10H2,1-5H3
• InChIKey: HUBXMVMUPWNAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N,5-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[3-(dimethylamino)propyl]-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): -2.4671724
• LogD (pH = 7.4): -1.0356878
• Log P: 0.8565942
• 摩尔折射率: 91.14 cm^3
• 极化性: 29.757212 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7