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

• ChemBase编号: 405112
• 分子式: C23H26FN5O3
• 平均质量: 439.4826432
• 单一同位素质量: 439.20196794
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)OCCO)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H26FN5O3/c24-19-3-1-2-18(14-19)23(31)25-15-22-27-26-21-8-9-28(10-11-29(21)22)16-17-4-6-20(7-5-17)32-13-12-30/h1-7,14,30H,8-13,15-16H2,(H,25,31)
• InChIKey: BPMOSBSIOCFVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(7-{[4-(2-hydroxyethoxy)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-hydroxyethoxy)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-(2-hydroxyethoxy)benzyl]-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: 14.120902
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3934107
• LogD (pH = 7.4): 0.3726588
• Log P: 1.0894089
• 摩尔折射率: 120.225 cm^3
• 极化性: 44.652573 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 0.67
• LOG S: -4.14
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8