1-(2-methoxyphenyl)-3-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase编号: 742335
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(ccc2)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H28N6O2/c1-17-6-5-7-18(25-17)16-28-14-11-19(12-15-28)29-22(10-13-24-29)27-23(30)26-20-8-3-4-9-21(20)31-2/h3-10,13,19H,11-12,14-16H2,1-2H3,(H2,26,27,30)
• InChIKey: AXKMXKMEXACRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(2-methoxyphenyl)-N'-(1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.72144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30260986
• LogD (pH = 7.4): 1.9088824
• Log P: 2.2245839
• 摩尔折射率: 132.6488 cm^3
• 极化性: 45.639534 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: 2.39
• LOG S: -5.5
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5