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

• ChemBase编号: 423794
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H24N8O/c1-18(2,3)13-10-15(26(4)25-13)22-17(27)20-9-7-14-21-16(24-23-14)12-6-5-8-19-11-12/h5-6,8,10-11H,7,9H2,1-4H3,(H2,20,22,27)(H,21,23,24)
• InChIKey: RZWXBDMDUVQIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1-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-(5-tert-butyl-2-methylpyrazol-3-yl)-1-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}urea
• 别名: N-(3-tert-butyl-1-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: 7.9853153
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.422862
• LogD (pH = 7.4): 2.334088
• Log P: 2.4313328
• 摩尔折射率: 125.6997 cm^3
• 极化性: 38.955902 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: 2.15
• LOG S: -3.72
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 6