N-({7-[(4-ethylphenyl)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: 377688
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)CC)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C24H28FN5O/c1-2-18-6-8-19(9-7-18)17-29-11-10-22-27-28-23(30(22)13-12-29)16-26-24(31)15-20-4-3-5-21(25)14-20/h3-9,14H,2,10-13,15-17H2,1H3,(H,26,31)
• InChIKey: HIOSEBJIEJHLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-ethylphenyl)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-ethylphenyl)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-ethylbenzyl)-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: 12.691633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3515624
• LogD (pH = 7.4): 2.1213799
• Log P: 2.8753376
• 摩尔折射率: 121.1631 cm^3
• 极化性: 45.28432 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6