7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 562402
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: n12c(nnc1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)c1ccccc1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C20H19ClN4O2/c21-16-11-18-17(26-13-27-18)10-15(16)12-24-7-6-19-22-23-20(25(19)9-8-24)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2
• InChIKey: URWOSNBPHVIZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-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): 0.95614046
• LogD (pH = 7.4): 2.672401
• Log P: 3.1745727
• 摩尔折射率: 115.0117 cm^3
• 极化性: 40.30094 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.1
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3