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

• ChemBase编号: 344597
• 分子式: C21H24FN5O3
• 平均质量: 413.4453632
• 单一同位素质量: 413.18631787
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)COC)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H24FN5O3/c1-29-14-18-6-5-17(30-18)13-26-8-7-19-24-25-20(27(19)10-9-26)12-23-21(28)15-3-2-4-16(22)11-15/h2-6,11H,7-10,12-14H2,1H3,(H,23,28)
• InChIKey: VESGFBHGURUBKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2270343
• LogD (pH = 7.4): 0.4221905
• Log P: 0.7932067
• 摩尔折射率: 111.305 cm^3
• 极化性: 40.94814 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 0.58
• LOG S: -3.99
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6