N-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 393465
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)c4cc5c(OCO5)cc4)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H24N4O5/c1-14-11-18(15(2)32-14)23(29)26-9-6-17(7-10-26)27-21(5-8-24-27)25-22(28)16-3-4-19-20(12-16)31-13-30-19/h3-5,8,11-12,17H,6-7,9-10,13H2,1-2H3,(H,25,28)
• InChIKey: GXMGVKITJKHNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8526878
• LogD (pH = 7.4): 1.8527565
• Log P: 1.8527582
• 摩尔折射率: 128.7207 cm^3
• 极化性: 43.597866 Å^3
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.57
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 4