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

• ChemBase编号: 459355
• 分子式: C24H29FN6O
• 平均质量: 436.5250632
• 单一同位素质量: 436.2386878
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(C)C)cc1)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H29FN6O/c1-29(2)21-8-6-18(7-9-21)17-30-11-10-22-27-28-23(31(22)13-12-30)16-26-24(32)15-19-4-3-5-20(25)14-19/h3-9,14H,10-13,15-17H2,1-2H3,(H,26,32)
• InChIKey: QVJBOXWGXOTBCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.718673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5734227
• LogD (pH = 7.4): 1.2670686
• Log P: 2.0253913
• 摩尔折射率: 125.9495 cm^3
• 极化性: 46.507057 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.8
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6