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

• ChemBase编号: 602700
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc(c1)Cn1cccn1)n1c(n2)scc1
• InChI: InChI=1S/C19H17N5OS/c25-17-10-15(18-16(11-20-17)22-19-24(18)7-8-26-19)14-4-1-3-13(9-14)12-23-6-2-5-21-23/h1-9,15H,10-12H2,(H,20,25)
• InChIKey: LKUYVLJNIIMWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[3-(1H-pyrazol-1-ylmethyl)phenyl]-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-[3-(pyrazol-1-ylmethyl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-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: 13.619821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5348362
• LogD (pH = 7.4): 1.5401357
• Log P: 1.5402039
• 摩尔折射率: 122.2864 cm^3
• 极化性: 37.57948 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.76
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3