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

• ChemBase编号: 646054
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)C)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H20N8O/c1-10(2)12-8-14(24(3)23-12)20-16(25)18-9-13-19-15(22-21-13)11-4-6-17-7-5-11/h4-8,10H,9H2,1-3H3,(H2,18,20,25)(H,19,21,22)
• InChIKey: QCLKZLZXNUNEDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.761678
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6468084
• LogD (pH = 7.4): 1.4990933
• Log P: 1.6506383
• 摩尔折射率: 116.4993 cm^3
• 极化性: 35.280453 Å^3
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.91
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5