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

• ChemBase编号: 355523
• 分子式: C25H30FN5O
• 平均质量: 435.5370032
• 单一同位素质量: 435.24343883
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C25H30FN5O/c1-17-14-19(3)21(15-18(17)2)16-30-11-9-24-29-28-23(31(24)13-12-30)8-10-27-25(32)20-4-6-22(26)7-5-20/h4-7,14-15H,8-13,16H2,1-3H3,(H,27,32)
• InChIKey: BUNVLXAHXPTXQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2449038
• LogD (pH = 7.4): 3.0096147
• Log P: 3.7144592
• 摩尔折射率: 127.2925 cm^3
• 极化性: 46.757828 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.19
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6