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

• ChemBase编号: 445359
• 分子式: C22H28F3N5O2
• 平均质量: 451.4852296
• 单一同位素质量: 451.21950982
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H28F3N5O2/c23-22(24,25)18-4-2-1-3-17(18)15-29-10-6-20-28-27-19(30(20)12-11-29)5-9-26-21(31)16-7-13-32-14-8-16/h1-4,16H,5-15H2,(H,26,31)
• InChIKey: UDQRFLHNIRJNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxane-4-carboxamide
• IUPAC传统名: N-[2-(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxane-4-carboxamide
• 别名: N-(2-{7-[2-(trifluoromethyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.333412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8147573
• LogD (pH = 7.4): 0.9195125
• Log P: 1.4761728
• 摩尔折射率: 116.0064 cm^3
• 极化性: 42.714096 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: -0.39
• LOG S: -3.86
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6