4-chloro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-methyl-1H-indazole

• ChemBase编号: 794125
• 分子式: C14H14ClN5
• 平均质量: 287.74746
• 单一同位素质量: 287.09377315
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)C1c2nc[nH]c2CCN1
• Canonical SMILES: Clc1cccc2c1c(nn2C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H14ClN5/c1-20-10-4-2-3-8(15)11(10)13(19-20)14-12-9(5-6-16-14)17-7-18-12/h2-4,7,14,16H,5-6H2,1H3,(H,17,18)
• InChIKey: OBWHXZPVXLHVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-methylindazole
• 别名: 4-(4-chloro-1-methyl-1H-indazol-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.923488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5636874
• LogD (pH = 7.4): 1.5182325
• Log P: 1.598847
• 摩尔折射率: 89.0579 cm^3
• 极化性: 30.922054 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -1.25
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 1