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

• ChemBase编号: 380699
• 分子式: C20H21ClN6O2S
• 平均质量: 444.93774
• 单一同位素质量: 444.11352262
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)Nc4c(Cl)cccc4)ccn3)CC2)c(ncs1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1scnc1C)Nc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN6O2S/c1-13-18(30-12-22-13)19(28)26-10-7-14(8-11-26)27-17(6-9-23-27)25-20(29)24-16-5-3-2-4-15(16)21/h2-6,9,12,14H,7-8,10-11H2,1H3,(H2,24,25,29)
• InChIKey: YXPFWPOMDJIUHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2702522
• LogD (pH = 7.4): 2.2701752
• Log P: 2.2703283
• 摩尔折射率: 128.9911 cm^3
• 极化性: 43.340965 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -6.86
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4