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

• ChemBase编号: 450870
• 分子式: C21H21F2N5O
• 平均质量: 397.4211464
• 单一同位素质量: 397.17141676
• SMILES: n12c(nnc1CCN(Cc1cc(F)ccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCn2c(CC1)nnc2CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H21F2N5O/c22-17-5-1-3-15(11-17)14-27-8-7-19-25-26-20(28(19)10-9-27)13-24-21(29)16-4-2-6-18(23)12-16/h1-6,11-12H,7-10,13-14H2,(H,24,29)
• InChIKey: GFNAXDQSRBVZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({7-[(3-fluorophenyl)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-[(3-fluorophenyl)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-(3-fluorobenzyl)-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): -0.3610086
• LogD (pH = 7.4): 1.4000965
• Log P: 2.079884
• 摩尔折射率: 107.6859 cm^3
• 极化性: 39.345337 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5