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

• ChemBase编号: 376398
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2sc(cc2)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C22H25N5O2S/c1-15-5-3-4-6-18(15)24-22(29)25-20-9-12-23-27(20)17-10-13-26(14-11-17)21(28)19-8-7-16(2)30-19/h3-9,12,17H,10-11,13-14H2,1-2H3,(H2,24,25,29)
• InChIKey: JGLFDSGWXKRSCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8157845
• LogD (pH = 7.4): 3.8158236
• Log P: 3.8158448
• 摩尔折射率: 131.5897 cm^3
• 极化性: 44.0202 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -7.59
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4