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

• ChemBase编号: 519181
• 分子式: C24H27F2N5O
• 平均质量: 439.5008864
• 单一同位素质量: 439.21836695
• SMILES: n12c(nnc1CCN(Cc1c(c(F)ccc1)F)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cccc(c1F)F)C)CCc1ccccc1
• InChI: InChI=1S/C24H27F2N5O/c1-17(27-22(32)11-10-18-6-3-2-4-7-18)24-29-28-21-12-13-30(14-15-31(21)24)16-19-8-5-9-20(25)23(19)26/h2-9,17H,10-16H2,1H3,(H,27,32)
• InChIKey: HTYAHQDIINXDJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.678157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8608604
• LogD (pH = 7.4): 2.5752828
• Log P: 3.0733824
• 摩尔折射率: 120.8322 cm^3
• 极化性: 45.049522 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7