4-(1H-imidazol-2-yl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 509447
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C16H25N5/c1-3-8-21-13(2)15(11-19-21)12-20-9-4-14(5-10-20)16-17-6-7-18-16/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,17,18)
• InChIKey: XAEOCEITUNGQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.589824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7745767
• LogD (pH = 7.4): 0.5250055
• Log P: 1.6956912
• 摩尔折射率: 97.1181 cm^3
• 极化性: 32.51641 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: 1.13
• LOG S: -1.25
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5