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

• ChemBase编号: 551102
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ncccc3)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-15-18(14-24(2)23-15)20(27)25-10-6-16(7-11-25)19-22-9-12-26(19)13-17-5-3-4-8-21-17/h3-5,8-9,12,14,16H,6-7,10-11,13H2,1-2H3
• InChIKey: OXDPSQSBBUKGIQ-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-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-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): 0.16241603
• LogD (pH = 7.4): 0.88781095
• Log P: 0.916714
• 摩尔折射率: 114.4466 cm^3
• 极化性: 38.84957 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: -0.31
• LOG S: -1.6
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4