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

• ChemBase编号: 718242
• 分子式: C25H27FN6O2
• 平均质量: 462.5192832
• 单一同位素质量: 462.21795235
• SMILES: n12c(nnc1CCN(C(=O)c1ccc(N3CCCC3)cc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C25H27FN6O2/c26-20-5-3-4-19(16-20)24(33)27-17-23-29-28-22-10-13-31(14-15-32(22)23)25(34)18-6-8-21(9-7-18)30-11-1-2-12-30/h3-9,16H,1-2,10-15,17H2,(H,27,33)
• InChIKey: FMMQFBCFCVIMNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({7-[4-(pyrrolidin-1-yl)benzoyl]-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-(pyrrolidin-1-yl)benzoyl]-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-(1-pyrrolidinyl)benzoyl]-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: 14.137266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8019867
• LogD (pH = 7.4): 1.8075478
• Log P: 1.8076192
• 摩尔折射率: 129.7682 cm^3
• 极化性: 47.07314 Å^3
• 极化表面积: 83.36 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: 1.49
• LOG S: -6.79
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5