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

• ChemBase编号: 786069
• 分子式: C21H26N6OS
• 平均质量: 410.53574
• 单一同位素质量: 410.18888048
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C)Nc1ccccc1C
• InChI: InChI=1S/C21H26N6OS/c1-15-5-3-4-6-19(15)24-21(28)25-20-7-10-23-27(20)17-8-11-26(12-9-17)14-18-13-22-16(2)29-18/h3-7,10,13,17H,8-9,11-12,14H2,1-2H3,(H2,24,25,28)
• InChIKey: VZOLBHWTAOXUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea
• IUPAC传统名: 3-(2-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methylphenyl)urea
• 别名: N-(2-methylphenyl)-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: 11.707539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34664345
• LogD (pH = 7.4): 2.1108854
• Log P: 2.8148038
• 摩尔折射率: 128.7476 cm^3
• 极化性: 43.564213 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: 2.23
• LOG S: -5.91
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5