4-fluoro-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]benzamide

• ChemBase编号: 459189
• 分子式: C23H23F4N5O
• 平均质量: 461.4552328
• 单一同位素质量: 461.18387326
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H23F4N5O/c24-18-7-5-16(6-8-18)22(33)28-11-9-20-29-30-21-10-12-31(13-14-32(20)21)15-17-3-1-2-4-19(17)23(25,26)27/h1-8H,9-15H2,(H,28,33)
• InChIKey: FFUFSRUFEDLDGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.86

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.761333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7611132
• LogD (pH = 7.4): 2.495383
• Log P: 3.0520434
• 摩尔折射率: 118.1426 cm^3
• 极化性: 42.60504 Å^3
• 极化表面积: 63.05 Å^2