3-{[7-(1-benzofuran-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine

• ChemBase编号: 727498
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n12c(nnc1CCN(Cc1oc3c(c1)cccc3)CC2)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)Cc1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H21N5O/c1-2-6-19-17(5-1)13-18(27-19)15-25-9-7-20-23-24-21(26(20)11-10-25)12-16-4-3-8-22-14-16/h1-6,8,13-14H,7,9-12,15H2
• InChIKey: MBTUZVUXQTUJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(1-benzofuran-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• IUPAC传统名: 3-{[7-(1-benzofuran-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• 别名: 7-(1-benzofuran-2-ylmethyl)-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.056949
• LogD (pH = 7.4): 0.85718095
• Log P: 1.7413809
• 摩尔折射率: 105.0627 cm^3
• 极化性: 40.542126 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.06
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4