2-({2-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 546785
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ncccc3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H26N6O/c1-2-5-19-18(14-24-25-19)21(28)26-11-7-16(8-12-26)20-23-10-13-27(20)15-17-6-3-4-9-22-17/h3-4,6,9-10,13-14,16H,2,5,7-8,11-12,15H2,1H3,(H,24,25)
• InChIKey: KJSAHUFTIAQVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 11.472991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1838391
• LogD (pH = 7.4): 1.9092029
• Log P: 1.9381424
• 摩尔折射率: 108.4585 cm^3
• 极化性: 40.767735 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.43
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6