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

• ChemBase编号: 760354
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCOC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C20H27N5O4/c1-28-14-10-19(26)24-12-8-15(9-13-24)25-18(7-11-21-25)23-20(27)22-16-5-3-4-6-17(16)29-2/h3-7,11,15H,8-10,12-14H2,1-2H3,(H2,22,23,27)
• InChIKey: LZMGSCNBOWGYPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.794664
• LogD (pH = 7.4): 0.79452896
• Log P: 0.7947266
• 摩尔折射率: 121.5478 cm^3
• 极化性: 41.210762 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -4.6
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5