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

• ChemBase编号: 692250
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCO3)cc1)CC2)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)Cc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N5O2/c1-2-15(12-21-6-1)11-20-23-22-19-5-7-24(8-9-25(19)20)13-16-3-4-17-18(10-16)27-14-26-17/h1-4,6,10,12H,5,7-9,11,13-14H2
• InChIKey: IJRQTKMHZJZLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(2H-1,3-benzodioxol-5-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-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• 别名: 7-(1,3-benzodioxol-5-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2312168
• LogD (pH = 7.4): 0.670802
• Log P: 1.2854899
• 摩尔折射率: 102.111 cm^3
• 极化性: 38.62619 Å^3
• 极化表面积: 65.3 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -0.58
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4