3-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(2-methoxyphenyl)urea

• ChemBase编号: 653872
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCC2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H27N5O3/c1-29-18-8-3-2-7-17(18)23-21(28)24-19-9-12-22-26(19)16-10-13-25(14-11-16)20(27)15-5-4-6-15/h2-3,7-9,12,15-16H,4-6,10-11,13-14H2,1H3,(H2,23,24,28)
• InChIKey: IGMXOHMFBFLNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(2-methoxyphenyl)urea
• IUPAC传统名: 3-[2-(1-cyclobutanecarbonylpiperidin-4-yl)pyrazol-3-yl]-1-(2-methoxyphenyl)urea
• 别名: N-{1-[1-(cyclobutylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methoxyphenyl)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): 1.9561374
• LogD (pH = 7.4): 1.9560026
• Log P: 1.9562004
• 摩尔折射率: 122.3952 cm^3
• 极化性: 41.606632 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: 1.11
• LOG S: -5.42
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4