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

• ChemBase编号: 404806
• 分子式: C20H23ClN6OS
• 平均质量: 430.95422
• 单一同位素质量: 430.13425807
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C)Nc1ccccc1Cl
• InChI: InChI=1S/C20H23ClN6OS/c1-14-22-12-16(29-14)13-26-10-7-15(8-11-26)27-19(6-9-23-27)25-20(28)24-18-5-3-2-4-17(18)21/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H2,24,25,28)
• InChIKey: GWPTYFNYQBFOSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.834417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43727687
• LogD (pH = 7.4): 2.2013898
• Log P: 2.905427
• 摩尔折射率: 128.5112 cm^3
• 极化性: 43.712543 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: 2.48
• LOG S: -6.07
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5