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

• ChemBase编号: 392616
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CN1CCn2c(CC1)nnc2CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H24FN5O2/c1-30-19-8-3-2-5-17(19)15-27-10-9-20-25-26-21(28(20)12-11-27)14-24-22(29)16-6-4-7-18(23)13-16/h2-8,13H,9-12,14-15H2,1H3,(H,24,29)
• InChIKey: VZNHRBQXOIEANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({7-[(2-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: 3-fluoro-N-({7-[(2-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: 3-fluoro-N-{[7-(2-methoxybenzyl)-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: 14.168791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4721487
• LogD (pH = 7.4): 1.2525352
• Log P: 1.779511
• 摩尔折射率: 113.9327 cm^3
• 极化性: 42.16831 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.22
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5