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

• ChemBase编号: 503170
• 分子式: C21H23FN6O2
• 平均质量: 410.4447232
• 单一同位素质量: 410.18665223
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)F)OC)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1
• InChI: InChI=1S/C21H23FN6O2/c1-30-18-12-15(2-3-17(18)22)14-27-9-6-19-25-26-20(28(19)11-10-27)13-24-21(29)16-4-7-23-8-5-16/h2-5,7-8,12H,6,9-11,13-14H2,1H3,(H,24,29)
• InChIKey: ZXUYTFLWBDJZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-fluoro-3-methoxyphenyl)methyl]-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-[(4-fluoro-3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-{[7-(4-fluoro-3-methoxybenzyl)-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: 14.010132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7682745
• LogD (pH = 7.4): -0.023272775
• Log P: 0.5618385
• 摩尔折射率: 111.7758 cm^3
• 极化性: 41.300682 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.53
• LOG S: -3.62
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5