1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine

• ChemBase编号: 557458
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H24N6O2/c1-24-8-7-21-19(24)14-25-9-11-26(12-10-25)20(27)18-13-16(22-23-18)15-28-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H,22,23)
• InChIKey: JYWMSUQWXXPWEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0814705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6079225
• LogD (pH = 7.4): 1.177501
• Log P: 1.1980407
• 摩尔折射率: 107.0397 cm^3
• 极化性: 40.27337 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.24
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6