1-(2-{4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}ethyl)-1H-pyrazole

• ChemBase编号: 386062
• 分子式: C12H17N5
• 平均质量: 231.29688
• 单一同位素质量: 231.14839557
• SMILES: c12nc[nH]c2CCNC1(CCn1nccc1)C
• Canonical SMILES: CC1(NCCc2c1nc[nH]2)CCn1cccn1
• InChI: InChI=1S/C12H17N5/c1-12(4-8-17-7-2-5-16-17)11-10(3-6-15-12)13-9-14-11/h2,5,7,9,15H,3-4,6,8H2,1H3,(H,13,14)
• InChIKey: MXKDAYYQYVPSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}ethyl)-1H-pyrazole
• IUPAC传统名: 1-(2-{4-methyl-1H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}ethyl)pyrazole
• 别名: 4-methyl-4-[2-(1H-pyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.964097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3093622
• LogD (pH = 7.4): -0.75443137
• Log P: 0.16004752
• 摩尔折射率: 77.3525 cm^3
• 极化性: 25.229532 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 0.14
• LOG S: -1.31
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3