2-(dimethylamino)-N-[3-methyl-1-(7-{2-[3-(trifluoromethyl)phenyl]acetyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide

• ChemBase编号: 368588
• 分子式: C24H33F3N6O2
• 平均质量: 494.5530296
• 单一同位素质量: 494.26170899
• SMILES: c1(n2c(nn1)CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)Cc1cccc(c1)C(F)(F)F)NC(=O)CN(C)C)C
• InChI: InChI=1S/C24H33F3N6O2/c1-16(2)12-19(28-21(34)15-31(3)4)23-30-29-20-8-9-32(10-11-33(20)23)22(35)14-17-6-5-7-18(13-17)24(25,26)27/h5-7,13,16,19H,8-12,14-15H2,1-4H3,(H,28,34)
• InChIKey: APXGRZWDFAAGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-methyl-1-(7-{2-[3-(trifluoromethyl)phenyl]acetyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-methyl-1-(7-{2-[3-(trifluoromethyl)phenyl]acetyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-[3-methyl-1-(7-{[3-(trifluoromethyl)phenyl]acetyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.705961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.122929834
• LogD (pH = 7.4): 1.5147821
• Log P: 1.8692882
• 摩尔折射率: 128.5333 cm^3
• 极化性: 47.7711 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.03
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6