4-chloro-1-methyl-3-{1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}-1H-indazole

• ChemBase编号: 704554
• 分子式: C15H14ClN7S
• 平均质量: 359.83656
• 单一同位素质量: 359.07199216
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(ccn1)CCSc1[nH]nnc1
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C15H14ClN7S/c1-22-11-4-2-3-10(16)13(11)14(20-22)15-17-5-6-23(15)7-8-24-12-9-18-21-19-12/h2-6,9H,7-8H2,1H3,(H,18,19,21)
• InChIKey: IZVOBWFRGJULIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{1-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]imidazol-2-yl}indazole
• 别名: 4-chloro-1-methyl-3-{1-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-imidazol-2-yl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 7.563012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6354568
• LogD (pH = 7.4): 2.5012841
• Log P: 2.7227068
• 摩尔折射率: 117.0238 cm^3
• 极化性: 37.564434 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.63
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5