2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1-benzofuran-7-carboxamide

• ChemBase编号: 700875
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n12c(nnc1CCC2)CNC(=O)c1c2oc(cc2ccc1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H16N4O2/c1-10-8-11-4-2-5-12(15(11)22-10)16(21)17-9-14-19-18-13-6-3-7-20(13)14/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,21)
• InChIKey: HADCVXBCLWHBLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.231417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69833463
• LogD (pH = 7.4): 0.6987038
• Log P: 0.69870853
• 摩尔折射率: 83.3672 cm^3
• 极化性: 31.316048 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -4.68
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3