2-methyl-5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 555114
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1cc3nc([nH]c3cc1)C)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C23H24N6O/c1-16-24-19-9-8-18(15-20(19)25-16)23(30)28-12-11-22-27-26-21(29(22)14-13-28)10-7-17-5-3-2-4-6-17/h2-6,8-9,15H,7,10-14H2,1H3,(H,24,25)
• InChIKey: CDPBCZKGAYZGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-1,3-benzodiazole
• 别名: 7-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.203191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.808247
• LogD (pH = 7.4): 2.0852644
• Log P: 2.0904162
• 摩尔折射率: 116.7823 cm^3
• 极化性: 44.529507 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.14
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4