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

• ChemBase编号: 702794
• 分子式: C19H21ClN6OS
• 平均质量: 416.92764
• 单一同位素质量: 416.118608
• SMILES: c1(n(ncc1)C1CCN(Cc2nccs2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nccs1)Nc1ccccc1Cl
• InChI: InChI=1S/C19H21ClN6OS/c20-15-3-1-2-4-16(15)23-19(27)24-17-5-8-22-26(17)14-6-10-25(11-7-14)13-18-21-9-12-28-18/h1-5,8-9,12,14H,6-7,10-11,13H2,(H2,23,24,27)
• InChIKey: GDGNSEKYQOKGBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1895552
• LogD (pH = 7.4): 2.5700958
• Log P: 2.7230895
• 摩尔折射率: 123.6134 cm^3
• 极化性: 41.95897 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.98
• LOG S: -5.5
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5