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

• ChemBase编号: 359675
• 分子式: C26H25ClFN5O2
• 平均质量: 493.9604032
• 单一同位素质量: 493.16808097
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)c1cc(Cl)ccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C26H25ClFN5O2/c27-20-5-2-4-19(15-20)23-8-7-22(35-23)17-32-10-9-24-30-31-25(33(24)12-11-32)16-29-26(34)14-18-3-1-6-21(28)13-18/h1-8,13,15H,9-12,14,16-17H2,(H,29,34)
• InChIKey: MAWVZWQZCZNJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[5-(3-chlorophenyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-[(7-{[5-(3-chlorophenyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-2-(3-fluorophenyl)acetamide
• 别名: N-[(7-{[5-(3-chlorophenyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.438659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64544463
• LogD (pH = 7.4): 2.4134147
• Log P: 3.1488655
• 摩尔折射率: 133.7303 cm^3
• 极化性: 51.370266 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: 3.3
• LOG S: -6.31
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7