N-({7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-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: 572644
• 分子式: C26H30N6O4
• 平均质量: 490.5542
• 单一同位素质量: 490.23285347
• SMILES: n12c(nnc1CCN(C(=O)CCC(=O)c1ccc(cc1)OC)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCn2c(CC1)nnc2CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C26H30N6O4/c1-36-21-7-5-20(6-8-21)22(33)9-11-26(35)31-14-12-23-29-30-24(32(23)16-15-31)18-28-25(34)10-4-19-3-2-13-27-17-19/h2-3,5-8,13,17H,4,9-12,14-16,18H2,1H3,(H,28,34)
• InChIKey: LIQKCDITEXZSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-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-[4-(4-methoxyphenyl)-4-oxobutanoyl]-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-[4-(4-methoxyphenyl)-4-oxobutanoyl]-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: 13.168446
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.16657414
• LogD (pH = 7.4): -0.07592993
• Log P: -0.074606374
• 摩尔折射率: 134.5808 cm^3
• 极化性: 50.94142 Å^3
• 极化表面积: 119.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.61
• LOG S: -4.07
• 极化表面积: 119.31 Å^2
• 可自由旋转的化学键: 9