1-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 772915
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12n(cnn2)cccc1NC(=O)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C18H22N6O/c1-18(2,3)10-15(13-6-4-8-19-11-13)22-17(25)21-14-7-5-9-24-12-20-23-16(14)24/h4-9,11-12,15H,10H2,1-3H3,(H2,21,22,25)
• InChIKey: LXFLJZXGANODEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.062565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3355187
• LogD (pH = 7.4): 1.4034239
• Log P: 1.4044716
• 摩尔折射率: 99.6122 cm^3
• 极化性: 36.328392 Å^3
• 极化表面积: 84.21 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.04
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 5