N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 509980
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC(c1ccc(o1)C)N(C)C)C
• InChI: InChI=1S/C17H26N4O2/c1-6-9-21-11-14(13(3)19-21)17(22)18-10-15(20(4)5)16-8-7-12(2)23-16/h7-8,11,15H,6,9-10H2,1-5H3,(H,18,22)
• InChIKey: JGZYDZUBJAKZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.470371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51221347
• LogD (pH = 7.4): 1.1528428
• Log P: 1.5488154
• 摩尔折射率: 102.6431 cm^3
• 极化性: 34.303226 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.45
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7