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

• ChemBase编号: 785993
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(C(=O)N(Cc2oc(cc2)C)CC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1ccc(o1)C)CC
• InChI: InChI=1S/C16H23N3O2/c1-5-9-19-13(4)15(10-17-19)16(20)18(6-2)11-14-8-7-12(3)21-14/h7-8,10H,5-6,9,11H2,1-4H3
• InChIKey: YWQFTHQHVPNBQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1190352
• LogD (pH = 7.4): 2.1190784
• Log P: 2.119079
• 摩尔折射率: 95.1573 cm^3
• 极化性: 30.938736 Å^3
• 极化表面积: 51.27 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: 2.96
• LOG S: -3.83
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6