3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase编号: 665257
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1ccc2c(c1)CC(=O)N2)C
• InChI: InChI=1S/C18H23N5O2/c1-4-7-23-12(3)15(11(2)22-23)10-19-18(25)20-14-5-6-16-13(8-14)9-17(24)21-16/h5-6,8H,4,7,9-10H2,1-3H3,(H,21,24)(H2,19,20,25)
• InChIKey: WNZWHOMJCQXAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC传统名: 3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(2-oxo-1,3-dihydroindol-5-yl)urea
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.01123
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5605532
• LogD (pH = 7.4): 1.5624607
• Log P: 1.562486
• 摩尔折射率: 110.5511 cm^3
• 极化性: 35.87497 Å^3
• 极化表面积: 88.05 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: 1.35
• LOG S: -2.84
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5