3-{5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase编号: 558171
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCc2c(C1)nc([nH]2)c1cccnc1)C
• InChI: InChI=1S/C19H24N6/c1-4-25-14(3)16(13(2)23-25)11-24-9-7-17-18(12-24)22-19(21-17)15-6-5-8-20-10-15/h5-6,8,10H,4,7,9,11-12H2,1-3H3,(H,21,22)
• InChIKey: JRGCCGRWHDKNTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.965897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44455305
• LogD (pH = 7.4): 1.069834
• Log P: 1.256003
• 摩尔折射率: 121.2813 cm^3
• 极化性: 38.1242 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.92
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4