N-{1-[7-(5-acetylthiophene-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide

• ChemBase编号: 747181
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(n2c(nn1)CCN(C(=O)c1cc(sc1)C(=O)C)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1csc(c1)C(=O)C)NC(=O)C)C
• InChI: InChI=1S/C20H27N5O3S/c1-12(2)9-16(21-14(4)27)19-23-22-18-5-6-24(7-8-25(18)19)20(28)15-10-17(13(3)26)29-11-15/h10-12,16H,5-9H2,1-4H3,(H,21,27)
• InChIKey: QKDAFRQHXHXJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(5-acetylthiophene-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide
• IUPAC传统名: N-{1-[7-(5-acetylthiophene-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide
• 别名: N-(1-{7-[(5-acetyl-3-thienyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.514143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5902532
• LogD (pH = 7.4): 0.59030116
• Log P: 0.5903048
• 摩尔折射率: 112.3719 cm^3
• 极化性: 41.92495 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -4.45
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5