3-{[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 727893
• 分子式: C16H17ClN4O2S
• 平均质量: 364.84978
• 单一同位素质量: 364.07607448
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(CC2CS(=O)(=O)CC2)ccn1
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nccn1CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H17ClN4O2S/c1-20-13-4-2-3-12(17)14(13)15(19-20)16-18-6-7-21(16)9-11-5-8-24(22,23)10-11/h2-4,6-7,11H,5,8-10H2,1H3
• InChIKey: ZGKYUEZHEMFGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-(4-chloro-1-methylindazol-3-yl)imidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 4-chloro-3-{1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3532639
• LogD (pH = 7.4): 1.4362955
• Log P: 1.4374872
• 摩尔折射率: 114.6232 cm^3
• 极化性: 38.03448 Å^3
• 极化表面积: 69.78 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.41
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 3