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

• ChemBase编号: 739068
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(n(ncc1)C1CCN(C(=O)CO)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: OCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C18H23N5O4/c1-27-15-5-3-2-4-14(15)20-18(26)21-16-6-9-19-23(16)13-7-10-22(11-8-13)17(25)12-24/h2-6,9,13,24H,7-8,10-12H2,1H3,(H2,20,21,26)
• InChIKey: USCMFRCHENKZMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.720687
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.08547513
• LogD (pH = 7.4): -0.08561054
• Log P: -0.08541262
• 摩尔折射率: 112.0972 cm^3
• 极化性: 37.477062 Å^3
• 极化表面积: 108.72 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: 5
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.56
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5