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

• ChemBase编号: 616588
• 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)c2c(cco2)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C22H25N5O4/c1-15-10-14-31-20(15)21(28)26-12-8-16(9-13-26)27-19(7-11-23-27)25-22(29)24-17-5-3-4-6-18(17)30-2/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3,(H2,24,25,29)
• InChIKey: DOUUABDOTFDQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-{1-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-{2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-methoxyphenyl)-N'-{1-[1-(3-methyl-2-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}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): 2.1596153
• LogD (pH = 7.4): 2.1594803
• Log P: 2.159678
• 摩尔折射率: 128.4976 cm^3
• 极化性: 43.012535 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: 1.7
• LOG S: -6.42
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 4