{3-propyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 866304
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C18H24N4O2/c1-2-7-18(13-23)8-5-10-22(12-18)17(24)16-11-15(20-21-16)14-6-3-4-9-19-14/h3-4,6,9,11,23H,2,5,7-8,10,12-13H2,1H3,(H,20,21)
• InChIKey: GRNCWKFWTFRBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-propyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-propyl-1-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}methanol
• 别名: {3-propyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 8.828909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8981655
• LogD (pH = 7.4): 1.8828958
• Log P: 1.8983829
• 摩尔折射率: 92.7184 cm^3
• 极化性: 36.499958 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.15
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5