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

• ChemBase编号: 453980
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: c1(n2c(nn1)CCN(C(=O)CSc1ccccc1)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)CSc1ccccc1)NC(=O)c1cocc1)C
• InChI: InChI=1S/C23H27N5O3S/c1-16(2)21(24-23(30)17-9-13-31-14-17)22-26-25-19-8-10-27(11-12-28(19)22)20(29)15-32-18-6-4-3-5-7-18/h3-7,9,13-14,16,21H,8,10-12,15H2,1-2H3,(H,24,30)
• InChIKey: LZWQNEYXWBPSIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.965182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8848133
• LogD (pH = 7.4): 1.8848639
• Log P: 1.8848646
• 摩尔折射率: 125.32 cm^3
• 极化性: 47.120365 Å^3
• 极化表面积: 93.26 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: 1.37
• LOG S: -4.66
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6