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

• ChemBase编号: 571137
• 分子式: C25H25FN6O
• 平均质量: 444.5040032
• 单一同位素质量: 444.20738767
• SMILES: n12c(nnc1CCN(Cc1c3ncccc3ccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H25FN6O/c26-21-8-1-4-18(14-21)15-24(33)28-16-23-30-29-22-9-11-31(12-13-32(22)23)17-20-6-2-5-19-7-3-10-27-25(19)20/h1-8,10,14H,9,11-13,15-17H2,(H,28,33)
• InChIKey: LSPAPBFQSRHODV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.697535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29764307
• LogD (pH = 7.4): 1.4539373
• Log P: 2.0750022
• 摩尔折射率: 125.4422 cm^3
• 极化性: 48.28584 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.99
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6