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

• ChemBase编号: 828075
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N(Cc2oc(cc2)C)CC)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1c1cccc(c1)OC)Cc1ccc(o1)C
• InChI: InChI=1S/C19H21N3O3/c1-4-22(12-16-9-8-13(2)25-16)19(23)17-11-20-21-18(17)14-6-5-7-15(10-14)24-3/h5-11H,4,12H2,1-3H3,(H,20,21)
• InChIKey: MFPGSBIQSGUEBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.585164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7918885
• LogD (pH = 7.4): 2.791634
• Log P: 2.7919157
• 摩尔折射率: 96.7464 cm^3
• 极化性: 37.185654 Å^3
• 极化表面积: 71.36 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: 2.26
• LOG S: -3.6
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6