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

• ChemBase编号: 823523
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C17H26N4O2/c1-11(2)13-9-14(21(6)19-13)17(22)18-10-15(20(4)5)16-8-7-12(3)23-16/h7-9,11,15H,10H2,1-6H3,(H,18,22)
• InChIKey: IFSPESWKUCKVKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2279308
• LogD (pH = 7.4): 1.437056
• Log P: 1.8330083
• 摩尔折射率: 102.4494 cm^3
• 极化性: 34.304123 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.62
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6