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

• ChemBase编号: 344918
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(F)cc1)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN5O2/c1-14(21-18(26)8-12-27-2)19-23-22-17-7-9-24(10-11-25(17)19)13-15-3-5-16(20)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,21,26)
• InChIKey: YRSXYJVTQSXPFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.899742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6806791
• LogD (pH = 7.4): 0.07374481
• Log P: 0.7146632
• 摩尔折射率: 102.4457 cm^3
• 极化性: 38.353188 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.77
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6