1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 315131
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2n(ccn2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C20H25N5/c1-15-5-7-16(8-6-15)18-12-22-23-20(18)17-4-3-10-25(13-17)14-19-21-9-11-24(19)2/h5-9,11-12,17H,3-4,10,13-14H2,1-2H3,(H,22,23)
• InChIKey: NEDQOHGMCSRQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.457654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46353948
• LogD (pH = 7.4): 2.1104712
• Log P: 2.712639
• 摩尔折射率: 102.2853 cm^3
• 极化性: 39.8238 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.35
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4