3-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1-[2-(pyridin-4-yl)ethyl]urea

• ChemBase编号: 602530
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(Nc1ccnn1C(C(C)C)C)NCCc1ccncc1
• InChI: InChI=1S/C16H23N5O/c1-12(2)13(3)21-15(7-11-19-21)20-16(22)18-10-6-14-4-8-17-9-5-14/h4-5,7-9,11-13H,6,10H2,1-3H3,(H2,18,20,22)
• InChIKey: NNUCAHMVZXSXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1-[2-(pyridin-4-yl)ethyl]urea
• IUPAC传统名: 3-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-1-[2-(pyridin-4-yl)ethyl]urea
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-N'-(2-pyridin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.313908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9582206
• LogD (pH = 7.4): 2.0728405
• Log P: 2.0745778
• 摩尔折射率: 98.0248 cm^3
• 极化性: 32.817932 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.19
• LOG S: -1.97
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6