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

• ChemBase编号: 714066
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)Cc1onc(n1)CC
• InChI: InChI=1S/C16H19N5O3/c1-4-14-17-15(24-20-14)9-21(5-2)16(22)12-8-11(18-19-12)13-7-6-10(3)23-13/h6-8H,4-5,9H2,1-3H3,(H,18,19)
• InChIKey: VDGRUUQOJQGMRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.658567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8841252
• LogD (pH = 7.4): 1.861784
• Log P: 1.8844196
• 摩尔折射率: 89.3551 cm^3
• 极化性: 33.440643 Å^3
• 极化表面积: 101.05 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.48
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6