N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 324921
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: c1(n2c(nc1C)scc2)C(=O)NC1c2c(n(nc2)c2ccccc2)CC(C1)(C)C
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C22H23N5OS/c1-14-19(26-9-10-29-21(26)24-14)20(28)25-17-11-22(2,3)12-18-16(17)13-23-27(18)15-7-5-4-6-8-15/h4-10,13,17H,11-12H2,1-3H3,(H,25,28)
• InChIKey: XUCJNUIKXUZBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.53277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0682511
• LogD (pH = 7.4): 3.069171
• Log P: 3.0691829
• 摩尔折射率: 126.1678 cm^3
• 极化性: 43.48574 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: 5
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.94
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3