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

• ChemBase编号: 561668
• 分子式: C16H20FN5O2
• 平均质量: 333.3607032
• 单一同位素质量: 333.16010313
• SMILES: n12c(nnc1CCNC(=O)c1c(c(F)ccc1)OC)CCNCC2
• Canonical SMILES: COc1c(F)cccc1C(=O)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C16H20FN5O2/c1-24-15-11(3-2-4-12(15)17)16(23)19-8-6-14-21-20-13-5-7-18-9-10-22(13)14/h2-4,18H,5-10H2,1H3,(H,19,23)
• InChIKey: LATKKCGPAZMERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.567911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1251545
• LogD (pH = 7.4): -1.6473476
• Log P: -0.09099739
• 摩尔折射率: 88.7248 cm^3
• 极化性: 32.645164 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.08
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5