1-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 501307
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C(C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C18H24N6O2/c1-13(2)15-12-16(24(22-15)14-6-4-3-5-7-14)21-17(25)19-8-10-23-11-9-20-18(23)26/h3-7,12-13H,8-11H2,1-2H3,(H,20,26)(H2,19,21,25)
• InChIKey: GYCUJFBNXQWMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-(5-isopropyl-2-phenylpyrazol-3-yl)-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.867122
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6150911
• LogD (pH = 7.4): 1.6152298
• Log P: 1.615233
• 摩尔折射率: 99.797 cm^3
• 极化性: 37.8591 Å^3
• 极化表面积: 91.29 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: 3
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 6