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

• ChemBase编号: 698117
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c12C(c3c(n4nccc4)ccc(c3)C)N(CCc1[nH]cn2)CCCC
• Canonical SMILES: CCCCN1CCc2c(C1c1cc(C)ccc1n1cccn1)nc[nH]2
• InChI: InChI=1S/C20H25N5/c1-3-4-10-24-12-8-17-19(22-14-21-17)20(24)16-13-15(2)6-7-18(16)25-11-5-9-23-25/h5-7,9,11,13-14,20H,3-4,8,10,12H2,1-2H3,(H,21,22)
• InChIKey: JHGUYYCXDBOYJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9668914
• LogD (pH = 7.4): 3.3259592
• Log P: 3.468401
• 摩尔折射率: 101.9652 cm^3
• 极化性: 39.203693 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.19
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5