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

• ChemBase编号: 460937
• 分子式: C25H30FN5O2
• 平均质量: 451.5364032
• 单一同位素质量: 451.23835345
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H30FN5O2/c1-2-33-22-9-5-20(6-10-22)18-30-14-12-24-29-28-23(31(24)16-15-30)11-13-27-25(32)17-19-3-7-21(26)8-4-19/h3-10H,2,11-18H2,1H3,(H,27,32)
• InChIKey: MWRYSFJQEQRMAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.768929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13408816
• LogD (pH = 7.4): 1.6325614
• Log P: 2.353497
• 摩尔折射率: 127.4321 cm^3
• 极化性: 47.889893 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -5.08
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7