N-({7-[4-(methylsulfanyl)benzoyl]-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: 365691
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: n12c(nnc1CCN(C(=O)c1ccc(SC)cc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCn2c(CC1)nnc2CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C23H26N6O2S/c1-32-19-7-5-18(6-8-19)23(31)28-12-10-20-26-27-21(29(20)14-13-28)16-25-22(30)9-4-17-3-2-11-24-15-17/h2-3,5-8,11,15H,4,9-10,12-14,16H2,1H3,(H,25,30)
• InChIKey: RYNCAKVLZBYNQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(methylsulfanyl)benzoyl]-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-(methylsulfanyl)benzoyl]-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-(methylthio)benzoyl]-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: 12.966979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8943868
• LogD (pH = 7.4): 0.9850307
• Log P: 0.98635465
• 摩尔折射率: 126.8366 cm^3
• 极化性: 47.491016 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -5.19
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6