4-chloro-3-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1-methyl-1H-indazole

• ChemBase编号: 323721
• 分子式: C17H15ClN6S
• 平均质量: 370.8592
• 单一同位素质量: 370.07674319
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(Cc2nc3n(c2)CCS3)ccn1
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nccn1Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H15ClN6S/c1-22-13-4-2-3-12(18)14(13)15(21-22)16-19-5-6-23(16)9-11-10-24-7-8-25-17(24)20-11/h2-6,10H,7-9H2,1H3
• InChIKey: ADOYPRYBPUPENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazol-2-yl)-1-methylindazole
• 别名: 4-chloro-3-[1-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-imidazol-2-yl]-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2094169
• LogD (pH = 7.4): 3.3305674
• Log P: 3.332263
• 摩尔折射率: 121.0833 cm^3
• 极化性: 39.483524 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.15
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 3