N-(2-{7-[(2-ethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-fluorobenzamide

• ChemBase编号: 447033
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1c(OCC)cccc1)CC2
• Canonical SMILES: CCOc1ccccc1CN1CCn2c(CC1)nnc2CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN5O2/c1-2-32-21-6-4-3-5-19(21)17-29-14-12-23-28-27-22(30(23)16-15-29)11-13-26-24(31)18-7-9-20(25)10-8-18/h3-10H,2,11-17H2,1H3,(H,26,31)
• InChIKey: GQHMQOKSUZWVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-ethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-fluorobenzamide
• IUPAC传统名: N-(2-{7-[(2-ethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-fluorobenzamide
• 别名: N-{2-[7-(2-ethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14198707
• LogD (pH = 7.4): 1.8614553
• Log P: 2.3733315
• 摩尔折射率: 123.3807 cm^3
• 极化性: 45.84025 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.09
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6