1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)urea

• ChemBase编号: 678594
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(nnc1CCCNC(=O)Nc1cc3c(OC(C3)C)cc1)cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C19H21N5O2/c1-13-11-14-12-15(7-8-16(14)26-13)21-19(25)20-9-4-6-18-23-22-17-5-2-3-10-24(17)18/h2-3,5,7-8,10,12-13H,4,6,9,11H2,1H3,(H2,20,21,25)
• InChIKey: XUGJXVXXRFFWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)urea
• IUPAC传统名: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)urea
• 别名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 14.188431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5488238
• LogD (pH = 7.4): 1.5490416
• Log P: 1.5490445
• 摩尔折射率: 102.1746 cm^3
• 极化性: 37.100315 Å^3
• 极化表面积: 80.55 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: 2.49
• LOG S: -3.89
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5