3-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1-{2-[(pyridin-3-yl)amino]ethyl}urea

• ChemBase编号: 451513
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)NCCNc1cnccc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)NCCNc1cccnc1)C)CC
• InChI: InChI=1S/C17H26N6O/c1-4-15(5-2)23-16(11-13(3)22-23)21-17(24)20-10-9-19-14-7-6-8-18-12-14/h6-8,11-12,15,19H,4-5,9-10H2,1-3H3,(H2,20,21,24)
• InChIKey: QKYOLFCSEKXOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1-{2-[(pyridin-3-yl)amino]ethyl}urea
• IUPAC传统名: 3-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-1-[2-(pyridin-3-ylamino)ethyl]urea
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-N'-[2-(pyridin-3-ylamino)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.299971
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3479854
• LogD (pH = 7.4): 1.6194764
• Log P: 1.6248623
• 摩尔折射率: 107.5839 cm^3
• 极化性: 35.726585 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.54
• LOG S: -2.92
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 8