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

• ChemBase编号: 459477
• 分子式: C22H21F4N5O
• 平均质量: 447.4286528
• 单一同位素质量: 447.1682232
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)F)F)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)c2cc(F)ccc2F)C)cc(c1)F
• InChI: InChI=1S/C22H21F4N5O/c1-13(27-22(32)18-11-15(23)2-3-19(18)26)21-29-28-20-4-5-30(6-7-31(20)21)12-14-8-16(24)10-17(25)9-14/h2-3,8-11,13H,4-7,12H2,1H3,(H,27,32)
• InChIKey: NGJYNOFNGXYQAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.596991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65190697
• LogD (pH = 7.4): 2.3840652
• Log P: 2.9340522
• 摩尔折射率: 112.6126 cm^3
• 极化性: 40.702435 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: 2.02
• LOG S: -5.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5