3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{3-[(pyridin-3-yl)amino]propyl}urea

• ChemBase编号: 689555
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCCCNc1cccnc1
• InChI: InChI=1S/C16H22N6O/c1-22-15(10-14(21-22)12-5-6-12)20-16(23)19-9-3-8-18-13-4-2-7-17-11-13/h2,4,7,10-12,18H,3,5-6,8-9H2,1H3,(H2,19,20,23)
• InChIKey: HKIIUNJRFMROKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.342279
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.33667558
• LogD (pH = 7.4): 0.63979715
• Log P: 0.64619046
• 摩尔折射率: 101.6331 cm^3
• 极化性: 33.1659 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.53
• LOG S: -1.95
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 7