1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 633830
• 分子式: C17H26ClN5
• 平均质量: 335.87484
• 单一同位素质量: 335.18767354
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H26ClN5/c1-4-5-6-16-19-15(17(18)20-16)11-22-8-7-14(10-22)23-13(3)9-12(2)21-23/h9,14H,4-8,10-11H2,1-3H3,(H,19,20)
• InChIKey: RHZAVZQUERWMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-pyrrolidinyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.318216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2773268
• LogD (pH = 7.4): 2.351595
• Log P: 2.418152
• 摩尔折射率: 105.409 cm^3
• 极化性: 36.18375 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.16
• LOG S: -3.34
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6