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

• ChemBase编号: 429334
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H33N5O/c33-27(23-12-7-13-23)28-16-14-25-29-30-26-15-17-31(18-19-32(25)26)20-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,23-24H,7,12-20H2,(H,28,33)
• InChIKey: FKBCOBATNOFANG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.495731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12196536
• LogD (pH = 7.4): 1.3324851
• Log P: 3.1891215
• 摩尔折射率: 132.6038 cm^3
• 极化性: 50.43708 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8