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

• ChemBase编号: 349474
• 分子式: C29H30FN5O
• 平均质量: 483.5798032
• 单一同位素质量: 483.24343883
• SMILES: n12c(nnc1CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C29H30FN5O/c1-21-6-2-3-11-26(21)24-9-4-8-23(16-24)20-34-13-12-27-32-33-28(35(27)15-14-34)19-31-29(36)18-22-7-5-10-25(30)17-22/h2-11,16-17H,12-15,18-20H2,1H3,(H,31,36)
• InChIKey: QUBJCJSSOGOUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-[(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-[(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• 别名: 2-(3-fluorophenyl)-N-({7-[(2'-methyl-3-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.731302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6238511
• LogD (pH = 7.4): 3.3866463
• Log P: 4.0779943
• 摩尔折射率: 141.6983 cm^3
• 极化性: 54.388283 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7