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

• ChemBase编号: 479780
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)C)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C24H28FN5O2/c1-17-12-19(6-7-21(17)32-2)16-29-9-8-22-27-28-23(30(22)11-10-29)15-26-24(31)14-18-4-3-5-20(25)13-18/h3-7,12-13H,8-11,14-16H2,1-2H3,(H,26,31)
• InChIKey: OXXJIJNEVKJWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({7-[(4-methoxy-3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-({7-[(4-methoxy-3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• 别名: 2-(3-fluorophenyl)-N-{[7-(4-methoxy-3-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.635944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17730545
• LogD (pH = 7.4): 1.5850223
• Log P: 2.2730978
• 摩尔折射率: 123.0253 cm^3
• 极化性: 45.97677 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.67
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6