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}-2-(4-fluorophenyl)acetamide

• ChemBase编号: 621984
• 分子式: C30H30FN5O
• 平均质量: 495.5905032
• 单一同位素质量: 495.24343883
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C30H30FN5O/c31-25-8-5-21(6-9-25)18-30(37)32-13-11-28-33-34-29-12-14-35(15-16-36(28)29)20-22-7-10-27-24(17-22)19-23-3-1-2-4-26(23)27/h1-10,17H,11-16,18-20H2,(H,32,37)
• InChIKey: PESUIVSGPZRIGU-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}-2-(4-fluorophenyl)acetamide
• 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}-2-(4-fluorophenyl)acetamide
• 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}-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.769666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4710717
• LogD (pH = 7.4): 3.2333207
• Log P: 3.9201338
• 摩尔折射率: 145.0357 cm^3
• 极化性: 55.497078 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.93
• LOG S: -7.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7