3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 736744
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NC(Cc2[nH]nc(c2)C)C)ccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C18H23N5O2/c1-12(9-15-10-13(2)21-22-15)19-18(25)20-14-5-3-6-16(11-14)23-8-4-7-17(23)24/h3,5-6,10-12H,4,7-9H2,1-2H3,(H,21,22)(H2,19,20,25)
• InChIKey: XVFSFQBJFJJRIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252395
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.98510414
• LogD (pH = 7.4): 0.986412
• Log P: 0.9864293
• 摩尔折射率: 97.4218 cm^3
• 极化性: 36.03671 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.16
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5