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

• ChemBase编号: 436511
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C)Nc1ccccc1C
• InChI: InChI=1S/C23H27N5O2S/c1-16-5-3-4-6-20(16)25-23(30)26-22-7-10-24-28(22)19-8-11-27(12-9-19)14-18-13-21(17(2)29)31-15-18/h3-7,10,13,15,19H,8-9,11-12,14H2,1-2H3,(H2,25,26,30)
• InChIKey: GOQJIGPZASCTSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7251494
• LogD (pH = 7.4): 3.1801696
• Log P: 3.3710358
• 摩尔折射率: 136.6071 cm^3
• 极化性: 46.43036 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -6.14
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6