3-(1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)pyridine

• ChemBase编号: 357824
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-14-10-15(2)26(24-14)13-17-11-18(23-22-17)20(27)25-9-4-3-7-19(25)16-6-5-8-21-12-16/h5-6,8,10-12,19H,3-4,7,9,13H2,1-2H3,(H,22,23)
• InChIKey: ZEHUHRFEBXMYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)pyridine
• 别名: 3-[1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-piperidinyl]pyridine

理论计算性质

JChem

• Acid pKa: 9.08516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.710084
• LogD (pH = 7.4): 1.7718289
• Log P: 1.7814722
• 摩尔折射率: 115.6478 cm^3
• 极化性: 38.843616 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.67
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4