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

• ChemBase编号: 482917
• 分子式: C23H26F3N5O2
• 平均质量: 461.4800496
• 单一同位素质量: 461.20385976
• SMILES: c1(n2c(nn1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F)NC(=O)c1cocc1)C
• InChI: InChI=1S/C23H26F3N5O2/c1-15(2)20(27-22(32)17-7-11-33-14-17)21-29-28-19-6-8-30(9-10-31(19)21)13-16-4-3-5-18(12-16)23(24,25)26/h3-5,7,11-12,14-15,20H,6,8-10,13H2,1-2H3,(H,27,32)
• InChIKey: PASQWJBVSAROBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.020521
• LogD (pH = 7.4): 2.744449
• Log P: 3.2688336
• 摩尔折射率: 119.2297 cm^3
• 极化性: 43.470222 Å^3
• 极化表面积: 76.19 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: 2.58
• LOG S: -5.07
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5