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

• ChemBase编号: 418632
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H26N6O/c1-2-5-19-18(13-24-25-19)21(28)27-10-4-7-17(15-27)20-23-9-11-26(20)14-16-6-3-8-22-12-16/h3,6,8-9,11-13,17H,2,4-5,7,10,14-15H2,1H3,(H,24,25)
• InChIKey: YTVOOYVTGCPUFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1976084
• LogD (pH = 7.4): 1.9833093
• Log P: 2.012578
• 摩尔折射率: 108.8267 cm^3
• 极化性: 40.76677 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: 0.95
• LOG S: -1.47
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6