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

• ChemBase编号: 546488
• 分子式: C26H32FN5O
• 平均质量: 449.5635832
• 单一同位素质量: 449.25908889
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C26H32FN5O/c1-19(2)17-20-3-5-21(6-4-20)18-31-14-12-25-30-29-24(32(25)16-15-31)11-13-28-26(33)22-7-9-23(27)10-8-22/h3-10,19H,11-18H2,1-2H3,(H,28,33)
• InChIKey: LMGUCYHDTYQCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[2-(7-{[4-(2-methylpropyl)phenyl]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-{[4-(2-methylpropyl)phenyl]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-(4-isobutylbenzyl)-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): 1.3357698
• LogD (pH = 7.4): 3.106005
• Log P: 3.8637726
• 摩尔折射率: 130.9607 cm^3
• 极化性: 48.74954 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7