N-({7-[2-(3-methoxyphenyl)acetyl]-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: 390596
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: n12c(nnc1CCN(C(=O)Cc1cc(OC)ccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCn2c(CC1)nnc2CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C24H28N6O3/c1-33-20-6-2-4-19(14-20)15-24(32)29-11-9-21-27-28-22(30(21)13-12-29)17-26-23(31)8-7-18-5-3-10-25-16-18/h2-6,10,14,16H,7-9,11-13,15,17H2,1H3,(H,26,31)
• InChIKey: JAJNVRSHPVXMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(3-methoxyphenyl)acetyl]-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-(3-methoxyphenyl)acetyl]-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-[(3-methoxyphenyl)acetyl]-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: 13.074105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08866391
• LogD (pH = 7.4): 0.17930792
• Log P: 0.18063165
• 摩尔折射率: 124.5923 cm^3
• 极化性: 47.187603 Å^3
• 极化表面积: 102.24 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: 0.41
• LOG S: -4.16
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7