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

• ChemBase编号: 441168
• 分子式: C21H21ClFN5O
• 平均质量: 413.8757432
• 单一同位素质量: 413.14186622
• SMILES: n12c(nnc1CCN(Cc1c(F)cccc1Cl)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H21ClFN5O/c22-17-7-4-8-18(23)16(17)14-27-10-9-19-25-26-20(28(19)12-11-27)13-24-21(29)15-5-2-1-3-6-15/h1-8H,9-14H2,(H,24,29)
• InChIKey: XKJHSGXJVIJCEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33136743
• LogD (pH = 7.4): 2.045064
• Log P: 2.5412269
• 摩尔折射率: 112.2743 cm^3
• 极化性: 41.541447 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.68
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5