3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]urea

• ChemBase编号: 530450
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(Nc1cc(nn1C(C)C)C)NC1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H30N6O3/c1-13(2)24-16(12-14(3)21-24)20-17(25)19-15-4-6-22(7-5-15)18(26)23-8-10-27-11-9-23/h12-13,15H,4-11H2,1-3H3,(H2,19,20,25)
• InChIKey: AXHRNXCRVAJGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(2-isopropyl-5-methylpyrazol-3-yl)-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]urea
• 别名: N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-N'-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.292949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3285131
• LogD (pH = 7.4): -0.32800943
• Log P: -0.32800245
• 摩尔折射率: 113.6769 cm^3
• 极化性: 38.5905 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.81
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3