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

• ChemBase编号: 569067
• 分子式: C26H23FN6O2
• 平均质量: 470.4982232
• 单一同位素质量: 470.18665223
• SMILES: n12c(nnc1CCN(C(=O)c1cc(c3c(F)cccc3)ccc1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1F)N1CCn2c(CC1)nnc2CNC(=O)c1ccncc1
• InChI: InChI=1S/C26H23FN6O2/c27-22-7-2-1-6-21(22)19-4-3-5-20(16-19)26(35)32-13-10-23-30-31-24(33(23)15-14-32)17-29-25(34)18-8-11-28-12-9-18/h1-9,11-12,16H,10,13-15,17H2,(H,29,34)
• InChIKey: KQZAMAUBIUVCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(2-fluorophenyl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-({7-[3-(2-fluorophenyl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-({7-[(2'-fluoro-3-biphenylyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.979014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7202114
• LogD (pH = 7.4): 1.7232913
• Log P: 1.7233307
• 摩尔折射率: 130.7779 cm^3
• 极化性: 49.30187 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -6.66
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5