13-(1-ethyl-1H-1,2,4-triazol-5-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 562777
• 分子式: C13H14N6OS
• 平均质量: 302.35486
• 单一同位素质量: 302.0949801
• SMILES: c12C(c3ncnn3CC)CC(=O)NCc1nc1n2ccs1
• Canonical SMILES: CCn1ncnc1C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C13H14N6OS/c1-2-19-12(15-7-16-19)8-5-10(20)14-6-9-11(8)18-3-4-21-13(18)17-9/h3-4,7-8H,2,5-6H2,1H3,(H,14,20)
• InChIKey: AWCLPLPRYHKTGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(1-ethyl-1H-1,2,4-triazol-5-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-(2-ethyl-1,2,4-triazol-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(1-ethyl-1H-1,2,4-triazol-5-yl)-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 13.389581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31944603
• LogD (pH = 7.4): -0.3145131
• Log P: -0.3144494
• 摩尔折射率: 100.9708 cm^3
• 极化性: 29.034843 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.13
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2