2-(3-fluorophenyl)-N-({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}methyl)acetamide

• ChemBase编号: 639509
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: n12c(nnc1CCN(C/C(=C/c1occc1)/C)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C23H26FN5O2/c1-17(12-20-6-3-11-31-20)16-28-8-7-21-26-27-22(29(21)10-9-28)15-25-23(30)14-18-4-2-5-19(24)13-18/h2-6,11-13H,7-10,14-16H2,1H3,(H,25,30)/b17-12+
• InChIKey: NZRFJEKSCXNTNK-SFQUDFHCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({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}methyl)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-({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}methyl)acetamide
• 别名: 2-(3-fluorophenyl)-N-({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}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.665442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05406125
• LogD (pH = 7.4): 1.5868169
• Log P: 1.8308711
• 摩尔折射率: 118.5124 cm^3
• 极化性: 43.930984 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.5
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7