1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 823498
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCC(C1)c1nccn1C)C
• InChI: InChI=1S/C21H27N5/c1-15-6-7-16(2)19(11-15)20-18(12-23-24-20)14-26-9-4-5-17(13-26)21-22-8-10-25(21)3/h6-8,10-12,17H,4-5,9,13-14H2,1-3H3,(H,23,24)
• InChIKey: BFVMJXCCSYMPKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18049262
• LogD (pH = 7.4): 2.1290772
• Log P: 3.9326255
• 摩尔折射率: 107.0691 cm^3
• 极化性: 41.590122 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: 2.92
• LOG S: -3.23
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4