3-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea

• ChemBase编号: 484016
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)Nc4c(OC)cccc4)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H27N5O4/c1-15-14-18(16(2)32-15)22(29)27-12-9-17(10-13-27)28-21(8-11-24-28)26-23(30)25-19-6-4-5-7-20(19)31-3/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H2,25,26,30)
• InChIKey: NYQULRWDRJTTBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1253154
• LogD (pH = 7.4): 2.1251805
• Log P: 2.1253781
• 摩尔折射率: 133.8783 cm^3
• 极化性: 44.77107 Å^3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.19
• LOG S: -6.69
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 4