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

• ChemBase编号: 426307
• 分子式: C23H25F2N5O2
• 平均质量: 441.4737064
• 单一同位素质量: 441.19763151
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)F)OC)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCn2c(CC1)nnc2CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C23H25F2N5O2/c1-32-20-12-17(5-6-19(20)25)15-29-8-7-21-27-28-22(30(21)10-9-29)14-26-23(31)13-16-3-2-4-18(24)11-16/h2-6,11-12H,7-10,13-15H2,1H3,(H,26,31)
• InChIKey: ULKOYDQFCOCKFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4918995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42467195
• LogD (pH = 7.4): 1.3173008
• Log P: 1.9023782
• 摩尔折射率: 118.2005 cm^3
• 极化性: 43.928223 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: 1.31
• LOG S: -4.36
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6