N-{2-[7-(9H-fluoren-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide

• ChemBase编号: 367502
• 分子式: C29H28FN5O
• 平均质量: 481.5639232
• 单一同位素质量: 481.22778876
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C29H28FN5O/c30-24-8-6-21(7-9-24)29(36)31-13-11-27-32-33-28-12-14-34(15-16-35(27)28)19-20-5-10-26-23(17-20)18-22-3-1-2-4-25(22)26/h1-10,17H,11-16,18-19H2,(H,31,36)
• InChIKey: WUVGZUHJJRCLSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(9H-fluoren-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[7-(9H-fluoren-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide
• 别名: N-{2-[7-(9H-fluoren-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.760844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4909062
• LogD (pH = 7.4): 3.2531552
• Log P: 3.9399686
• 摩尔折射率: 140.9843 cm^3
• 极化性: 53.43439 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: 3.31
• LOG S: -7.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6