3-[1-(1-acetylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(2-methylphenyl)urea

• ChemBase编号: 740700
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n(ncc1)C1CCN(C(=O)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C)Nc1ccccc1C
• InChI: InChI=1S/C18H23N5O2/c1-13-5-3-4-6-16(13)20-18(25)21-17-7-10-19-23(17)15-8-11-22(12-9-15)14(2)24/h3-7,10,15H,8-9,11-12H2,1-2H3,(H2,20,21,25)
• InChIKey: DCFBNRPDCBQLGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-acetylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(2-methylphenyl)urea
• IUPAC传统名: 3-[2-(1-acetylpiperidin-4-yl)pyrazol-3-yl]-1-(2-methylphenyl)urea
• 别名: N-[1-(1-acetylpiperidin-4-yl)-1H-pyrazol-5-yl]-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4028677
• LogD (pH = 7.4): 1.402907
• Log P: 1.4029281
• 摩尔折射率: 108.973 cm^3
• 极化性: 36.044487 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.35
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3