5-tert-butyl-3-{[4-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase编号: 429060
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12C(N(Cc3n[nH]c(c3)C(C)(C)C)CCc1[nH]cn2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H27N5O/c1-21(2,3)18-11-15(24-25-18)12-26-9-8-17-19(23-13-22-17)20(26)14-6-5-7-16(10-14)27-4/h5-7,10-11,13,20H,8-9,12H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: QHJFLDSIVYSFFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.895267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.149468
• LogD (pH = 7.4): 2.9151273
• Log P: 2.9627771
• 摩尔折射率: 107.4731 cm^3
• 极化性: 41.01827 Å^3
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.69
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 5