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

• ChemBase编号: 349464
• 分子式: C25H27FN6O
• 平均质量: 446.5198832
• 单一同位素质量: 446.22303773
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27FN6O/c26-20-7-5-18(6-8-20)15-25(33)27-11-9-23-29-30-24-10-12-31(13-14-32(23)24)17-21-16-19-3-1-2-4-22(19)28-21/h1-8,16,28H,9-15,17H2,(H,27,33)
• InChIKey: ZFHYYBGQFYMYDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.693234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.043569107
• LogD (pH = 7.4): 1.7328867
• Log P: 2.1731234
• 摩尔折射率: 127.1843 cm^3
• 极化性: 48.716496 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -5.5
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7