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

• ChemBase编号: 864880
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CNC(=O)C)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)C
• InChI: InChI=1S/C17H23N5O2S/c1-4-13-11(2)25-10-14(13)17(24)21-6-5-15-19-20-16(9-18-12(3)23)22(15)8-7-21/h10H,4-9H2,1-3H3,(H,18,23)
• InChIKey: ZSWNAJAKICFQEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6811382
• LogD (pH = 7.4): 0.6811927
• Log P: 0.6811943
• 摩尔折射率: 98.716 cm^3
• 极化性: 36.158512 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.22
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4