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

• ChemBase编号: 400133
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(cc(o2)C)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: Cc1cc(c(o1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C23H27N5O3/c1-15-6-4-5-7-19(15)25-23(30)26-20-8-11-24-28(20)18-9-12-27(13-10-18)22(29)21-16(2)14-17(3)31-21/h4-8,11,14,18H,9-10,12-13H2,1-3H3,(H2,25,26,30)
• InChIKey: IPWHWNCVNYMSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(3,5-dimethyl-2-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): 3.0302715
• LogD (pH = 7.4): 3.0303109
• Log P: 3.0303319
• 摩尔折射率: 132.2253 cm^3
• 极化性: 43.9931 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: -7.61
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 4