4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-(3-methylbutyl)-1H-pyrazole

• ChemBase编号: 605461
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(nc2c([nH]1)CCNC2)c1cn(nc1)CCC(C)C
• Canonical SMILES: CC(CCn1ncc(c1)c1nc2c([nH]1)CCNC2)C
• InChI: InChI=1S/C14H21N5/c1-10(2)4-6-19-9-11(7-16-19)14-17-12-3-5-15-8-13(12)18-14/h7,9-10,15H,3-6,8H2,1-2H3,(H,17,18)
• InChIKey: CKJCBNPMDNQGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-(3-methylbutyl)-1H-pyrazole
• IUPAC传统名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-(3-methylbutyl)pyrazole
• 别名: 2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.715955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2618369
• LogD (pH = 7.4): 0.4678438
• Log P: 1.2893331
• 摩尔折射率: 97.4633 cm^3
• 极化性: 29.592508 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.26
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4