8-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 658654
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12C(c3ncnn3CC)CC(=O)NCc2nc(s1)N1CCCC1
• Canonical SMILES: CCn1ncnc1C1CC(=O)NCc2c1sc(n2)N1CCCC1
• InChI: InChI=1S/C15H20N6OS/c1-2-21-14(17-9-18-21)10-7-12(22)16-8-11-13(10)23-15(19-11)20-5-3-4-6-20/h9-10H,2-8H2,1H3,(H,16,22)
• InChIKey: CQBJOGBRKGYXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-(2-ethyl-1,2,4-triazol-3-yl)-2-(pyrrolidin-1-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.550528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9346282
• LogD (pH = 7.4): 0.9348648
• Log P: 0.9348681
• 摩尔折射率: 100.0743 cm^3
• 极化性: 32.920116 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.13
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3