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

• ChemBase编号: 431021
• 分子式: C24H30FN5O2
• 平均质量: 439.5257032
• 单一同位素质量: 439.23835345
• SMILES: n12c(nnc1CCN(CC2)CCC(c1oc(cc1)C)C)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C24H30FN5O2/c1-17(21-7-6-18(2)32-21)8-10-29-11-9-22-27-28-23(30(22)13-12-29)16-26-24(31)15-19-4-3-5-20(25)14-19/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,26,31)
• InChIKey: ZIFXFCCCLGKBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({7-[3-(5-methylfuran-2-yl)butyl]-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-[3-(5-methylfuran-2-yl)butyl]-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-[3-(5-methyl-2-furyl)butyl]-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: 12.592358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49999842
• LogD (pH = 7.4): 1.2741029
• Log P: 2.1194508
• 摩尔折射率: 123.0431 cm^3
• 极化性: 45.788757 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: 2.11
• LOG S: -5.38
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8