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

• ChemBase编号: 687144
• 分子式: C26H32FN5O4
• 平均质量: 497.5617832
• 单一同位素质量: 497.24383275
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F)OC
• InChI: InChI=1S/C26H32FN5O4/c1-34-21-16-23(36-3)22(35-2)15-19(21)17-31-11-9-25-30-29-24(32(25)13-12-31)8-10-28-26(33)14-18-4-6-20(27)7-5-18/h4-7,15-16H,8-14,17H2,1-3H3,(H,28,33)
• InChIKey: DWYJIEYHMPFPGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.660891
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.01766879
• LogD (pH = 7.4): 1.4701492
• Log P: 1.6813465
• 摩尔折射率: 135.6099 cm^3
• 极化性: 51.125484 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.58
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7