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

• ChemBase编号: 313649
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(C/C(=C/c1occc1)/C)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C24H28FN5O2/c1-18(15-21-3-2-14-32-21)17-29-11-9-23-28-27-22(30(23)13-12-29)8-10-26-24(31)16-19-4-6-20(25)7-5-19/h2-7,14-15H,8-13,16-17H2,1H3,(H,26,31)/b18-15+
• InChIKey: WQIIDCPHGNCXEX-OBGWFSINSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(2-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-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-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-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-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-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: 14.776389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25868943
• LogD (pH = 7.4): 1.8091086
• Log P: 2.067884
• 摩尔折射率: 123.2118 cm^3
• 极化性: 45.768005 Å^3
• 极化表面积: 76.19 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: 1.19
• LOG S: -5.12
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8