2-butyl-5-chloro-4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-imidazole

• ChemBase编号: 658708
• 分子式: C17H24ClN5
• 平均质量: 333.85896
• 单一同位素质量: 333.17202347
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c([nH]c(n1)CCCC)Cl)C1CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C17H24ClN5/c1-2-3-4-15-19-14(17(18)20-15)10-23-8-7-13-12(9-23)16(22-21-13)11-5-6-11/h11H,2-10H2,1H3,(H,19,20)(H,21,22)
• InChIKey: XHRZZBOASZRZJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-5-chloro-4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC传统名: 2-butyl-4-chloro-5-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3H-imidazole
• 别名: 5-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-cyclopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.318197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0302824
• LogD (pH = 7.4): 2.430874
• Log P: 2.5804493
• 摩尔折射率: 93.697 cm^3
• 极化性: 35.534294 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.21
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6