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

• ChemBase编号: 392996
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)Nc4c(C)cccc4)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H27N5O3/c1-15-6-4-5-7-20(15)25-23(30)26-21-8-11-24-28(21)18-9-12-27(13-10-18)22(29)19-14-16(2)31-17(19)3/h4-8,11,14,18H,9-10,12-13H2,1-3H3,(H2,25,26,30)
• InChIKey: AKQVXLLQJFKYSN-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-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7964103
• LogD (pH = 7.4): 2.7964497
• Log P: 2.7964706
• 摩尔折射率: 132.4563 cm^3
• 极化性: 43.992054 Å^3
• 极化表面积: 92.4 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -7.23
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 4