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

• ChemBase编号: 845524
• 分子式: C21H26N6O2S
• 平均质量: 426.53514
• 单一同位素质量: 426.1837951
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C21H26N6O2S/c1-15-22-13-17(30-15)14-26-11-8-16(9-12-26)27-20(7-10-23-27)25-21(28)24-18-5-3-4-6-19(18)29-2/h3-7,10,13,16H,8-9,11-12,14H2,1-2H3,(H2,24,25,28)
• InChIKey: KZGLKVTWPSMMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-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-methoxyphenyl)-3-(2-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(2-methoxyphenyl)-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: 10.722061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32443476
• LogD (pH = 7.4): 1.4396338
• Log P: 2.143711
• 摩尔折射率: 130.1696 cm^3
• 极化性: 44.336506 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.23
• LOG S: -5.39
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5