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

• ChemBase编号: 406902
• 分子式: C23H27FN6O2
• 平均质量: 438.4978832
• 单一同位素质量: 438.21795235
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)OC)F)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCn2c(CC1)nnc2CNC(=O)CCc1cccnc1)F
• InChI: InChI=1S/C23H27FN6O2/c1-32-19-5-6-20(24)18(13-19)16-29-10-8-21-27-28-22(30(21)12-11-29)15-26-23(31)7-4-17-3-2-9-25-14-17/h2-3,5-6,9,13-14H,4,7-8,10-12,15-16H2,1H3,(H,26,31)
• InChIKey: STGFTFTYMUABJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-{[7-(2-fluoro-5-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.805528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3556842
• LogD (pH = 7.4): 0.45935753
• Log P: 0.98657256
• 摩尔折射率: 120.4282 cm^3
• 极化性: 45.175156 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.39
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7