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

• ChemBase编号: 830655
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C(CCn1nccc1)C
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(CCn1cccn1)C
• InChI: InChI=1S/C19H22ClN5/c1-14(7-12-25-10-2-9-21-25)24-11-8-17-18(13-24)23-19(22-17)15-3-5-16(20)6-4-15/h2-6,9-10,14H,7-8,11-13H2,1H3,(H,22,23)
• InChIKey: GUVNDNAROAQNEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.252882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6961522
• LogD (pH = 7.4): 2.4801006
• Log P: 2.9437633
• 摩尔折射率: 122.5138 cm^3
• 极化性: 39.19816 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: 2.95
• LOG S: -3.31
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5