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

• ChemBase编号: 721528
• 分子式: C21H22ClN5O2S
• 平均质量: 443.94968
• 单一同位素质量: 443.11827365
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2sc(cc2)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C21H22ClN5O2S/c1-14-6-7-18(30-14)20(28)26-12-9-15(10-13-26)27-19(8-11-23-27)25-21(29)24-17-5-3-2-4-16(17)22/h2-8,11,15H,9-10,12-13H2,1H3,(H2,24,25,29)
• InChIKey: OSOFPFWQLWSSSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.906406
• LogD (pH = 7.4): 3.9063153
• Log P: 3.906468
• 摩尔折射率: 131.3533 cm^3
• 极化性: 44.17988 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -7.7
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4