3-(2-ethyl-3-methyl-1-benzofuran-7-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase编号: 523808
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n12c(nnc1CCC2)CNC(=O)Nc1c2oc(c(c2ccc1)C)CC
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C18H21N5O2/c1-3-14-11(2)12-6-4-7-13(17(12)25-14)20-18(24)19-10-16-22-21-15-8-5-9-23(15)16/h4,6-7H,3,5,8-10H2,1-2H3,(H2,19,20,24)
• InChIKey: GMJCQWPPKTYKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-3-methyl-1-benzofuran-7-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC传统名: 3-(2-ethyl-3-methyl-1-benzofuran-7-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.5442705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7878028
• LogD (pH = 7.4): 1.7881426
• Log P: 1.7881769
• 摩尔折射率: 97.3937 cm^3
• 极化性: 36.258865 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4