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

• ChemBase编号: 411801
• 分子式: C20H22N6O2S
• 平均质量: 410.49268
• 单一同位素质量: 410.15249497
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ncsc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cscn1)Nc1ccccc1C
• InChI: InChI=1S/C20H22N6O2S/c1-14-4-2-3-5-16(14)23-20(28)24-18-6-9-22-26(18)15-7-10-25(11-8-15)19(27)17-12-29-13-21-17/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H2,23,24,28)
• InChIKey: VIAJMJWDVRGMKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3016849
• LogD (pH = 7.4): 2.3017244
• Log P: 2.3017457
• 摩尔折射率: 124.4799 cm^3
• 极化性: 41.41181 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: 0.75
• LOG S: -6.48
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4