N-({7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide

• ChemBase编号: 402756
• 分子式: C23H25ClFN5O3
• 平均质量: 473.9277032
• 单一同位素质量: 473.16299559
• SMILES: n12c(nnc1CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CNC(=O)c2cccc(c2)F)c(cc1OC)Cl
• InChI: InChI=1S/C23H25ClFN5O3/c1-32-19-11-16(18(24)12-20(19)33-2)14-29-7-6-21-27-28-22(30(21)9-8-29)13-26-23(31)15-4-3-5-17(25)10-15/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,26,31)
• InChIKey: IANMIJYGQYDIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide
• IUPAC传统名: N-({7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide
• 别名: N-{[7-(2-chloro-4,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.168791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.006812097
• LogD (pH = 7.4): 1.7230506
• Log P: 2.2258844
• 摩尔折射率: 125.2007 cm^3
• 极化性: 46.625454 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.68
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5