5-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 423800
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1nc2n(c1)CCS2)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cn2c(n1)SCC2)C(=O)O
• InChI: InChI=1S/C17H23N5O2S/c1-2-5-22-14-4-3-11(8-13(14)15(20-22)16(23)24)18-9-12-10-21-6-7-25-17(21)19-12/h10-11,18H,2-9H2,1H3,(H,23,24)
• InChIKey: BXLNYKISCRTWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1862772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20138405
• LogD (pH = 7.4): -0.22627114
• Log P: -0.20089793
• 摩尔折射率: 109.1418 cm^3
• 极化性: 37.152782 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.45
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6