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

• ChemBase编号: 828621
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: n1nc(cn1C(C)C)NC(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C15H19N9O/c1-10(2)24-9-13(21-23-24)19-15(25)17-7-5-12-18-14(22-20-12)11-4-3-6-16-8-11/h3-4,6,8-10H,5,7H2,1-2H3,(H2,17,19,25)(H,18,20,22)
• InChIKey: UGJOMUZJOUOWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}urea
• IUPAC传统名: 3-(1-isopropyl-1,2,3-triazol-4-yl)-1-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}urea
• 别名: N-(1-isopropyl-1H-1,2,3-triazol-4-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: 7.984816
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3551866
• LogD (pH = 7.4): 1.2660117
• Log P: 1.3633779
• 摩尔折射率: 115.9904 cm^3
• 极化性: 34.51546 Å^3
• 极化表面积: 126.3 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: 6
• 质子供体: 3
• Log P: 0.11
• LOG S: -3.09
• 极化表面积: 126.3 Å^2
• 可自由旋转的化学键: 6