13-[3,5-dimethyl-2-(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: 579965
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(n2nccc2)c(cc(c1)C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(C)cc(c1n1cccn1)C)n1c(n2)scc1
• InChI: InChI=1S/C20H19N5OS/c1-12-8-13(2)18(25-5-3-4-22-25)14(9-12)15-10-17(26)21-11-16-19(15)24-6-7-27-20(24)23-16/h3-9,15H,10-11H2,1-2H3,(H,21,26)
• InChIKey: BXTAXFHCDYDEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[3,5-dimethyl-2-(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-[3,5-dimethyl-2-(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-[3,5-dimethyl-2-(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: 13.8678255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4952266
• LogD (pH = 7.4): 2.5004647
• Log P: 2.5005322
• 摩尔折射率: 117.2145 cm^3
• 极化性: 40.008175 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: 2.24
• LOG S: -3.87
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2