1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 566162
• 分子式: C18H28ClN5
• 平均质量: 349.90142
• 单一同位素质量: 349.2033236
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1CCC(CC1)c1[nH]ncc1CC)Cl
• InChI: InChI=1S/C18H28ClN5/c1-3-5-6-16-21-15(18(19)22-16)12-24-9-7-14(8-10-24)17-13(4-2)11-20-23-17/h11,14H,3-10,12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: PUKFNZHYGJSKSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.318289
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9271919
• LogD (pH = 7.4): 3.1770198
• Log P: 3.2848482
• 摩尔折射率: 100.1785 cm^3
• 极化性: 38.1039 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.57
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7