4-chloro-1-methyl-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]-1H-indazole

• ChemBase编号: 753207
• 分子式: C17H14ClN5
• 平均质量: 323.77956
• 单一同位素质量: 323.09377315
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(Cc2cnccc2)ccn1
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C17H14ClN5/c1-22-14-6-2-5-13(18)15(14)16(21-22)17-20-8-9-23(17)11-12-4-3-7-19-10-12/h2-10H,11H2,1H3
• InChIKey: WGWHWRZMAAJWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]indazole
• 别名: 4-chloro-1-methyl-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.802516
• LogD (pH = 7.4): 3.0428522
• Log P: 3.0466557
• 摩尔折射率: 111.1307 cm^3
• 极化性: 35.838184 Å^3
• 极化表面积: 48.53 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: 1.89
• LOG S: -1.88
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3