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

• ChemBase编号: 475907
• 分子式: C26H32FN5O2
• 平均质量: 465.5629832
• 单一同位素质量: 465.25400351
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H32FN5O2/c1-18-19(2)23(34-3)9-6-21(18)17-31-13-11-25-30-29-24(32(25)15-14-31)10-12-28-26(33)16-20-4-7-22(27)8-5-20/h4-9H,10-17H2,1-3H3,(H,28,33)
• InChIKey: CBPBBFMKYDBWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(2-{7-[(4-methoxy-2,3-dimethylphenyl)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-[(4-methoxy-2,3-dimethylphenyl)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-(4-methoxy-2,3-dimethylbenzyl)-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: 14.7902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5885428
• LogD (pH = 7.4): 2.348946
• Log P: 3.023532
• 摩尔折射率: 132.7659 cm^3
• 极化性: 49.57728 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.32
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7