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

• ChemBase编号: 455413
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ncccc3)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-15-18(14-24(2)23-15)20(27)26-10-5-6-16(12-26)19-22-9-11-25(19)13-17-7-3-4-8-21-17/h3-4,7-9,11,14,16H,5-6,10,12-13H2,1-2H3
• InChIKey: QSODXNWXOSVNHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33232048
• LogD (pH = 7.4): 1.0452827
• Log P: 1.0726215
• 摩尔折射率: 114.2926 cm^3
• 极化性: 38.849476 Å^3
• 极化表面积: 68.84 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: 0
• Log P: -0.26
• LOG S: -1.65
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4