N-(1-{7-[(2-chloro-6-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: 604950
• 分子式: C19H25ClFN5O2
• 平均质量: 409.8855032
• 单一同位素质量: 409.16808097
• SMILES: n12c(nnc1CCN(Cc1c(F)cccc1Cl)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C19H25ClFN5O2/c1-13(22-18(27)7-11-28-2)19-24-23-17-6-8-25(9-10-26(17)19)12-14-15(20)4-3-5-16(14)21/h3-5,13H,6-12H2,1-2H3,(H,22,27)
• InChIKey: CDODVJJHQGKOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-chloro-6-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-[(2-chloro-6-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-(2-chloro-6-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: 12.194105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85218173
• LogD (pH = 7.4): 0.8501514
• Log P: 1.3187078
• 摩尔折射率: 107.2505 cm^3
• 极化性: 40.27977 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: 0.74
• LOG S: -3.11
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6