4-methyl-13-[4-(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: 658323
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n12c(nc3c1C(CC(=O)NC3)c1ccc(n3nccc3)cc1)sc(c2)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)n1cccn1)n1c(n2)sc(c1)C
• InChI: InChI=1S/C19H17N5OS/c1-12-11-23-18-15(9-17(25)20-10-16(18)22-19(23)26-12)13-3-5-14(6-4-13)24-8-2-7-21-24/h2-8,11,15H,9-10H2,1H3,(H,20,25)
• InChIKey: TXLKXVBBZVVORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-13-[4-(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: 4-methyl-13-[4-(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: 2-methyl-5-[4-(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: 13.74922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1071024
• LogD (pH = 7.4): 2.119391
• Log P: 2.1195502
• 摩尔折射率: 112.1884 cm^3
• 极化性: 38.24106 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: 1.74
• LOG S: -3.34
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2