1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 314104
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1nccn1C)C
• InChI: InChI=1S/C16H25N5/c1-12(2)14-10-15(19-18-14)13-4-7-21(8-5-13)11-16-17-6-9-20(16)3/h6,9-10,12-13H,4-5,7-8,11H2,1-3H3,(H,18,19)
• InChIKey: UQMDSKLJWNGFEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0339365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1928476
• LogD (pH = 7.4): 1.6331089
• Log P: 1.8853279
• 摩尔折射率: 85.9996 cm^3
• 极化性: 32.51413 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.69
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4