7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 578786
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n12c(nnc1CCN(C(=O)c1c(nc3c(c1)CCC3)OC)CC2)c1ccccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C22H23N5O2/c1-29-21-17(14-16-8-5-9-18(16)23-21)22(28)26-11-10-19-24-25-20(27(19)13-12-26)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3
• InChIKey: MGKWVBRWAWEZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-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): 2.4039292
• LogD (pH = 7.4): 2.404597
• Log P: 2.4046056
• 摩尔折射率: 121.8463 cm^3
• 极化性: 41.863663 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 2.75
• LOG S: -4.39
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3