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

• ChemBase编号: 725448
• 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)C2OCCC2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCCO1)Nc1ccccc1C
• InChI: InChI=1S/C21H27N5O3/c1-15-5-2-3-6-17(15)23-21(28)24-19-8-11-22-26(19)16-9-12-25(13-10-16)20(27)18-7-4-14-29-18/h2-3,5-6,8,11,16,18H,4,7,9-10,12-14H2,1H3,(H2,23,24,28)
• InChIKey: CQAKARNTSANRRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8465
• LogD (pH = 7.4): 1.8465393
• Log P: 1.8465602
• 摩尔折射率: 122.7127 cm^3
• 极化性: 41.54671 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -5.06
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4