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

• ChemBase编号: 710461
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(C2c3c([nH]cn3)CCN2CCC2=C(CCCC2(C)C)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C1N(CCC2=C(C)CCCC2(C)C)CCc2c1nc[nH]2
• InChI: InChI=1S/C21H31N5/c1-15-6-5-9-21(2,3)17(15)7-10-26-11-8-18-19(23-14-22-18)20(26)16-12-24-25(4)13-16/h12-14,20H,5-11H2,1-4H3,(H,22,23)
• InChIKey: IQXQDEYGKDGEJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5315372
• LogD (pH = 7.4): 2.7707405
• Log P: 2.8788683
• 摩尔折射率: 118.1708 cm^3
• 极化性: 40.83602 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.55
• LOG S: -3.8
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4