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

• ChemBase编号: 535743
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1ccc(o1)C)CC)C
• InChI: InChI=1S/C16H23N3O2/c1-5-7-13-10-15(18(4)17-13)16(20)19(6-2)11-14-9-8-12(3)21-14/h8-10H,5-7,11H2,1-4H3
• InChIKey: LPCXVUXQUGVPPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2365746
• LogD (pH = 7.4): 2.236662
• Log P: 2.236663
• 摩尔折射率: 94.4319 cm^3
• 极化性: 30.93836 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: 1.64
• LOG S: -2.71
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6