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

• ChemBase编号: 825275
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n12c(nnc1CCN(CC2)CC1COCC1)Cc1cnccc1
• Canonical SMILES: C1OCC(C1)CN1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C17H23N5O/c1-2-14(11-18-5-1)10-17-20-19-16-3-6-21(7-8-22(16)17)12-15-4-9-23-13-15/h1-2,5,11,15H,3-4,6-10,12-13H2
• InChIKey: PJYKZSNTZYBCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(oxolan-3-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-(oxolan-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• 别名: 3-(3-pyridinylmethyl)-7-(tetrahydro-3-furanylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.181051
• LogD (pH = 7.4): -1.3252988
• Log P: -0.043441758
• 摩尔折射率: 90.3252 cm^3
• 极化性: 33.899292 Å^3
• 极化表面积: 56.07 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: -0.18
• LOG S: -0.33
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4