5-ethyl-2-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 721026
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H28N4/c1-4-15-5-6-17(20-12-15)13-23-9-7-16(8-10-23)19-11-18(14(2)3)21-22-19/h5-6,11-12,14,16H,4,7-10,13H2,1-3H3,(H,21,22)
• InChIKey: PPFCKUVGJHTCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 5-ethyl-2-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine
• 别名: 5-ethyl-2-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyridine

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): 1.4296316
• LogD (pH = 7.4): 3.1080565
• Log P: 3.528745
• 摩尔折射率: 95.7842 cm^3
• 极化性: 36.661057 Å^3
• 极化表面积: 44.81 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: 2.77
• LOG S: -1.54
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5