4-({2-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 721441
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22N6O/c1-14-11-17(23-22-14)19(26)25-9-2-3-16(13-25)18-21-8-10-24(18)12-15-4-6-20-7-5-15/h4-8,10-11,16H,2-3,9,12-13H2,1H3,(H,22,23)
• InChIKey: AZPIVKKDFQMCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 9.847268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12836593
• LogD (pH = 7.4): 0.75428134
• Log P: 0.78747463
• 摩尔折射率: 99.4763 cm^3
• 极化性: 37.089848 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: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.14
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4