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

• ChemBase编号: 538971
• 分子式: C25H30FN5O3
• 平均质量: 467.5358032
• 单一同位素质量: 467.23326807
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc(OCCO)ccc1)CC2
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H30FN5O3/c26-21-6-4-19(5-7-21)17-25(33)27-10-8-23-28-29-24-9-11-30(12-13-31(23)24)18-20-2-1-3-22(16-20)34-15-14-32/h1-7,16,32H,8-15,17-18H2,(H,27,33)
• InChIKey: WPQWTUGMSNODEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(7-{[3-(2-hydroxyethoxy)phenyl]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-{[3-(2-hydroxyethoxy)phenyl]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-[3-(2-hydroxyethoxy)benzyl]-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: 14.59041
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1318419
• LogD (pH = 7.4): 0.6290225
• Log P: 1.306587
• 摩尔折射率: 128.9758 cm^3
• 极化性: 48.531628 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: 0.05
• LOG S: -4.54
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 10