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

• ChemBase编号: 361426
• 分子式: C23H25F2N5O2
• 平均质量: 441.4737064
• 单一同位素质量: 441.19763151
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)F)F)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C23H25F2N5O2/c1-15(26-23(31)17-4-3-5-20(12-17)32-2)22-28-27-21-6-7-29(8-9-30(21)22)14-16-10-18(24)13-19(25)11-16/h3-5,10-13,15H,6-9,14H2,1-2H3,(H,26,31)
• InChIKey: ZXCKCBFDPRKOFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20883147
• LogD (pH = 7.4): 1.9409922
• Log P: 2.490977
• 摩尔折射率: 118.643 cm^3
• 极化性: 43.72057 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.92
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5