N-({7-[(3,5-dimethoxyphenyl)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: 575014
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 453.217618
• SMILES: n12c(nnc1CCN(Cc1cc(cc(c1)OC)OC)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CNC(=O)Cc2cccc(c2)F)cc(c1)OC
• InChI: InChI=1S/C24H28FN5O3/c1-32-20-11-18(12-21(14-20)33-2)16-29-7-6-22-27-28-23(30(22)9-8-29)15-26-24(31)13-17-4-3-5-19(25)10-17/h3-5,10-12,14H,6-9,13,15-16H2,1-2H3,(H,26,31)
• InChIKey: CGSSPLLFIRRBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3,5-dimethoxyphenyl)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-[(3,5-dimethoxyphenyl)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-(3,5-dimethoxybenzyl)-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: 12.51386
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7186145
• LogD (pH = 7.4): 1.0220333
• Log P: 1.602005
• 摩尔折射率: 124.4473 cm^3
• 极化性: 46.75046 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.92
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6