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

• ChemBase编号: 574891
• 分子式: C25H32FN5O2
• 平均质量: 453.5522832
• 单一同位素质量: 453.25400351
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H32FN5O2/c1-18(22-8-3-19(2)33-22)10-13-30-14-11-24-29-28-23(31(24)16-15-30)9-12-27-25(32)17-20-4-6-21(26)7-5-20/h3-8,18H,9-17H2,1-2H3,(H,27,32)
• InChIKey: FIHLHDVVLTVNQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-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-(5-methylfuran-2-yl)butyl]-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-(5-methyl-2-furyl)butyl]-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: 14.828493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29083738
• LogD (pH = 7.4): 1.4834006
• Log P: 2.3564634
• 摩尔折射率: 127.7425 cm^3
• 极化性: 47.62547 Å^3
• 极化表面积: 76.19 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: 1.8
• LOG S: -6.01
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 9