N-{[7-(2-methoxy-2-phenylacetyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 729903
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: n12c(nnc1CCN(C(=O)C(c1ccccc1)OC)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: COC(C(=O)N1CCn2c(CC1)nnc2CNC(=O)CCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C24H28N6O3/c1-33-23(19-7-3-2-4-8-19)24(32)29-13-11-20-27-28-21(30(20)15-14-29)17-26-22(31)10-9-18-6-5-12-25-16-18/h2-8,12,16,23H,9-11,13-15,17H2,1H3,(H,26,31)
• InChIKey: XXKXBBFCIDRLKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-methoxy-2-phenylacetyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{[7-(2-methoxy-2-phenylacetyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• 别名: N-({7-[methoxy(phenyl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.958487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17430323
• LogD (pH = 7.4): 0.264947
• Log P: 0.26627097
• 摩尔折射率: 124.2185 cm^3
• 极化性: 47.199924 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.5
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7