3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}urea

• ChemBase编号: 585487
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H24N8O/c1-13-11-22-27(15-6-2-3-7-15)18(13)24-19(28)21-10-8-16-23-17(26-25-16)14-5-4-9-20-12-14/h4-5,9,11-12,15H,2-3,6-8,10H2,1H3,(H2,21,24,28)(H,23,25,26)
• InChIKey: NNKFYYIBAVJTBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.985316
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2228868
• LogD (pH = 7.4): 2.133887
• Log P: 2.2311287
• 摩尔折射率: 128.8602 cm^3
• 极化性: 40.074608 Å^3
• 极化表面积: 113.41 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: 5
• 质子供体: 3
• Log P: 2.42
• LOG S: -4.04
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 6