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

• ChemBase编号: 854117
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc(c1)n1cccn1)n1c(n2)scc1
• InChI: InChI=1S/C18H15N5OS/c24-16-10-14(12-3-1-4-13(9-12)23-6-2-5-20-23)17-15(11-19-16)21-18-22(17)7-8-25-18/h1-9,14H,10-11H2,(H,19,24)
• InChIKey: IBHCQLJNQZTMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[3-(1H-pyrazol-1-yl)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-yl)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-yl)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: 13.719911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4683845
• LogD (pH = 7.4): 1.473622
• Log P: 1.4736893
• 摩尔折射率: 107.1321 cm^3
• 极化性: 36.484318 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 1.24
• LOG S: -2.81
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2