N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-5-ethoxy-2-methyl-1-benzofuran-3-carboxamide

• ChemBase编号: 493043
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c(oc2c1cc(cc2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Nc1c(C)cnn1C(C1CC1)C)c(o2)C
• InChI: InChI=1S/C21H25N3O3/c1-5-26-16-8-9-18-17(10-16)19(14(4)27-18)21(25)23-20-12(2)11-22-24(20)13(3)15-6-7-15/h8-11,13,15H,5-7H2,1-4H3,(H,23,25)
• InChIKey: FYXPROZEONSYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-5-ethoxy-2-methyl-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-5-ethoxy-2-methyl-1-benzofuran-3-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-5-ethoxy-2-methyl-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.836492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8506184
• LogD (pH = 7.4): 3.8506746
• Log P: 3.8506768
• 摩尔折射率: 116.3528 cm^3
• 极化性: 40.414642 Å^3
• 极化表面积: 69.29 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: 3.37
• LOG S: -4.76
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6