N-[1-(3,4-dimethoxyphenyl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 825875
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(c1cc(c(cc1)OC)OC)CC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OC)NC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H23N3O4/c1-5-14(13-7-9-18(25-3)19(10-13)26-4)21-20(24)16-11-15(22-23-16)17-8-6-12(2)27-17/h6-11,14H,5H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: MFZCRWFFVIAURW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.68795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9125829
• LogD (pH = 7.4): 2.8915846
• Log P: 2.912859
• 摩尔折射率: 102.3846 cm^3
• 极化性: 39.72191 Å^3
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.29
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 7