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

• ChemBase编号: 403457
• 分子式: C18H22ClN5O3
• 平均质量: 391.85198
• 单一同位素质量: 391.14111727
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCO)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN5O3/c19-14-3-1-2-4-15(14)21-18(27)22-16-5-9-20-24(16)13-6-10-23(11-7-13)17(26)8-12-25/h1-5,9,13,25H,6-8,10-12H2,(H2,21,22,27)
• InChIKey: VFQKXGOPPJYKTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833763
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9132541
• LogD (pH = 7.4): 0.91316336
• Log P: 0.9133161
• 摩尔折射率: 115.1382 cm^3
• 极化性: 38.693096 Å^3
• 极化表面积: 99.49 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: 4
• 质子供体: 3
• Log P: 1.36
• LOG S: -3.22
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 5