3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{3-[(pyridin-3-yl)amino]propyl}urea

• ChemBase编号: 353063
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCCCNc1cccnc1
• InChI: InChI=1S/C18H26N6O/c1-14-12-22-24(16-7-2-3-8-16)17(14)23-18(25)21-11-5-10-20-15-6-4-9-19-13-15/h4,6,9,12-13,16,20H,2-3,5,7-8,10-11H2,1H3,(H2,21,23,25)
• InChIKey: FEGAXTAXEVFKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{3-[(pyridin-3-yl)amino]propyl}urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-[3-(pyridin-3-ylamino)propyl]urea
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-[3-(pyridin-3-ylamino)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.878528
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2938981
• LogD (pH = 7.4): 1.5967577
• Log P: 1.6031474
• 摩尔折射率: 111.0968 cm^3
• 极化性: 36.844257 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: 1.43
• LOG S: -2.92
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 7