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

• ChemBase编号: 414554
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)C(C)C)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H28FN5O/c1-17(2)19-8-6-18(7-9-19)16-29-11-10-22-27-28-23(30(22)13-12-29)15-26-24(31)20-4-3-5-21(25)14-20/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,26,31)
• InChIKey: FUUUYBQSYFZMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(7-{[4-(propan-2-yl)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-isopropylphenyl)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-isopropylbenzyl)-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): 0.6598225
• LogD (pH = 7.4): 2.4295325
• Log P: 3.1821914
• 摩尔折射率: 121.6603 cm^3
• 极化性: 45.069916 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: 3.05
• LOG S: -5.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5