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

• ChemBase编号: 794478
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: C1(C(C1C(=O)N1CCC(n2c(NC(=O)Nc3c(OC)cccc3)ccn2)CC1)(C)C)(C)C
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C24H33N5O3/c1-23(2)20(24(23,3)4)21(30)28-14-11-16(12-15-28)29-19(10-13-25-29)27-22(31)26-17-8-6-7-9-18(17)32-5/h6-10,13,16,20H,11-12,14-15H2,1-5H3,(H2,26,27,31)
• InChIKey: BZMFVWKEIHOMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-{1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-{2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-methoxyphenyl)-N'-(1-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6856992
• LogD (pH = 7.4): 2.6855664
• Log P: 2.685764
• 摩尔折射率: 135.8416 cm^3
• 极化性: 47.117455 Å^3
• 极化表面积: 88.49 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: 3.15
• LOG S: -6.12
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4