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

• ChemBase编号: 360838
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc(cc2)OC)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C22H25N5O4/c1-15-5-3-4-6-17(15)24-22(29)25-19-9-12-23-27(19)16-10-13-26(14-11-16)21(28)18-7-8-20(30-2)31-18/h3-9,12,16H,10-11,13-14H2,1-2H3,(H2,24,25,29)
• InChIKey: XCVCDGJCJNBWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(5-methoxy-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2489085
• LogD (pH = 7.4): 2.2489479
• Log P: 2.2489688
• 摩尔折射率: 127.7509 cm^3
• 极化性: 43.01653 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: 1.41
• LOG S: -6.75
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 4