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]-3-fluorobenzamide

• ChemBase编号: 456745
• 分子式: C25H23ClFN5O2
• 平均质量: 479.9338232
• 单一同位素质量: 479.1524309
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)c1cc(Cl)ccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C25H23ClFN5O2/c26-19-5-1-3-17(13-19)22-8-7-21(34-22)16-31-10-9-23-29-30-24(32(23)12-11-31)15-28-25(33)18-4-2-6-20(27)14-18/h1-8,13-14H,9-12,15-16H2,(H,28,33)
• InChIKey: BYJMXWSUABMBHP-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]-3-fluorobenzamide
• 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]-3-fluorobenzamide
• 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]-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.168791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6652869
• LogD (pH = 7.4): 2.4332616
• Log P: 3.1687
• 摩尔折射率: 129.6789 cm^3
• 极化性: 49.32146 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.61
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6