N-[3-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide

• ChemBase编号: 468089
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(SC)cc1)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C
• InChI: InChI=1S/C24H31N5O2S/c1-17(2)15-20(25-24(30)21-5-4-14-31-21)23-27-26-22-10-11-28(12-13-29(22)23)16-18-6-8-19(32-3)9-7-18/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,25,30)
• InChIKey: GLPFOBMLPMWBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide
• IUPAC传统名: N-[3-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide
• 别名: N-(3-methyl-1-{7-[4-(methylthio)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89195395
• LogD (pH = 7.4): 2.6492493
• Log P: 3.3058183
• 摩尔折射率: 130.5704 cm^3
• 极化性: 49.092224 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.1
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6