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

• ChemBase编号: 346728
• 分子式: C25H30FN5O
• 平均质量: 435.5370032
• 单一同位素质量: 435.24343883
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C25H30FN5O/c1-18-3-4-19(2)21(15-18)17-30-12-10-24-29-28-23(31(24)14-13-30)9-11-27-25(32)16-20-5-7-22(26)8-6-20/h3-8,15H,9-14,16-17H2,1-2H3,(H,27,32)
• InChIKey: PWYZJJCECPWGCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.79315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66528946
• LogD (pH = 7.4): 2.4345663
• Log P: 3.1812031
• 摩尔折射率: 126.3027 cm^3
• 极化性: 47.048992 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: 1.95
• LOG S: -5.54
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7