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

• ChemBase编号: 402124
• 分子式: C25H30FN5O
• 平均质量: 435.5370032
• 单一同位素质量: 435.24343883
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(CC(C)C)cc1)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C25H30FN5O/c1-18(2)14-19-6-8-20(9-7-19)17-30-11-10-23-28-29-24(31(23)13-12-30)16-27-25(32)21-4-3-5-22(26)15-21/h3-9,15,18H,10-14,16-17H2,1-2H3,(H,27,32)
• InChIKey: UOGQKRCWZFSNIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1035926
• LogD (pH = 7.4): 2.8733656
• Log P: 3.62676
• 摩尔折射率: 126.2613 cm^3
• 极化性: 46.90957 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: 3.58
• LOG S: -5.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6