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

• ChemBase编号: 363774
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C20H26FN5O/c21-17-7-2-1-4-16(17)14-25-11-9-19-24-23-18(26(19)13-12-25)8-10-22-20(27)15-5-3-6-15/h1-2,4,7,15H,3,5-6,8-14H2,(H,22,27)
• InChIKey: WJBYTKHOECKGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-{2-[7-(2-fluorobenzyl)-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: 15.306388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8311489
• LogD (pH = 7.4): 0.9200585
• Log P: 1.5443854
• 摩尔折射率: 103.4986 cm^3
• 极化性: 38.74864 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.56
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6