N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 582598
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C19H23N3O3/c1-12-11-20-22(13(2)14-5-6-14)17(12)21-18(23)16-8-7-15(25-16)9-10-19(3,4)24/h7-8,11,13-14,24H,5-6H2,1-4H3,(H,21,23)
• InChIKey: AMVZZZLAJWQEHD-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-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.745068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6766932
• LogD (pH = 7.4): 2.6767297
• Log P: 2.676749
• 摩尔折射率: 104.9234 cm^3
• 极化性: 35.533684 Å^3
• 极化表面积: 80.29 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: 2
• Log P: 0.77
• LOG S: -2.35
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6