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

• ChemBase编号: 331450
• 分子式: C25H30FN5O3
• 平均质量: 467.5358032
• 单一同位素质量: 467.23326807
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H30FN5O3/c1-17-21(33-2)9-6-19(24(17)34-3)16-30-13-11-23-29-28-22(31(23)15-14-30)10-12-27-25(32)18-4-7-20(26)8-5-18/h4-9H,10-16H2,1-3H3,(H,27,32)
• InChIKey: GPBVLOLFMPTITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,4-dimethoxy-3-methylphenyl)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-[(2,4-dimethoxy-3-methylphenyl)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-(2,4-dimethoxy-3-methylbenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26903772
• LogD (pH = 7.4): 1.9493219
• Log P: 2.3722737
• 摩尔折射率: 130.1365 cm^3
• 极化性: 48.30268 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.32
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6