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

• ChemBase编号: 465210
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1c[nH]cn1)C
• InChI: InChI=1S/C15H23N5/c1-11(2)14-7-15(19-18-14)12-3-5-20(6-4-12)9-13-8-16-10-17-13/h7-8,10-12H,3-6,9H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: XQMCFVZKPDIXEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.905405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.280516
• LogD (pH = 7.4): 1.2479808
• Log P: 1.6699573
• 摩尔折射率: 81.2537 cm^3
• 极化性: 30.75244 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 0.9
• LOG S: -0.96
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4