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

• ChemBase编号: 394152
• 分子式: C24H27F2N5O
• 平均质量: 439.5008864
• 单一同位素质量: 439.21836695
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H27F2N5O/c1-16-6-7-19(17(2)14-16)24(32)27-10-8-21-28-29-22-9-11-30(12-13-31(21)22)15-18-4-3-5-20(25)23(18)26/h3-7,14H,8-13,15H2,1-2H3,(H,27,32)
• InChIKey: LIBAEBBXUXFPQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.9
• LOG S: -5.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 122.4677 cm^3
• 极化性: 44.691334 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.561927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0875629
• LogD (pH = 7.4): 2.8135545
• Log P: 3.3437397