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

• ChemBase编号: 450932
• 分子式: C23H25F3N6O
• 平均质量: 458.4794096
• 单一同位素质量: 458.20419411
• SMILES: n12c(nnc1CCN(Cc1c(C(F)(F)F)cccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1ccccc1C(F)(F)F)CCc1cccnc1
• InChI: InChI=1S/C23H25F3N6O/c24-23(25,26)19-6-2-1-5-18(19)16-31-11-9-20-29-30-21(32(20)13-12-31)15-28-22(33)8-7-17-4-3-10-27-14-17/h1-6,10,14H,7-9,11-13,15-16H2,(H,28,33)
• InChIKey: XSBPLIAQYXVDFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50042707
• LogD (pH = 7.4): 1.3236642
• Log P: 1.8793904
• 摩尔折射率: 119.7223 cm^3
• 极化性: 44.016205 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -4.26
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7