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

• ChemBase编号: 375252
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1n[nH]c(c1)C(C)(C)C)n1c(n2)scc1
• InChI: InChI=1S/C16H19N5OS/c1-16(2,3)12-7-10(19-20-12)9-6-13(22)17-8-11-14(9)21-4-5-23-15(21)18-11/h4-5,7,9H,6,8H2,1-3H3,(H,17,22)(H,19,20)
• InChIKey: POYLUPQCHAGBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(5-tert-butyl-1H-pyrazol-3-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-(5-tert-butyl-1H-pyrazol-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-(5-tert-butyl-1H-pyrazol-3-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: 13.544927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3597448
• LogD (pH = 7.4): 1.3648828
• Log P: 1.3649491
• 摩尔折射率: 100.5263 cm^3
• 极化性: 33.536198 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.55
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2