1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(3-methyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 376330
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(c(n[nH]c1)C)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cc1n[nH]cc1CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C14H22N6/c1-12-13(9-16-17-12)10-19-5-7-20(8-6-19)11-14-15-3-4-18(14)2/h3-4,9H,5-8,10-11H2,1-2H3,(H,16,17)
• InChIKey: OXDUVNARGQHVJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.941808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1161737
• LogD (pH = 7.4): -0.18561257
• Log P: 0.10016193
• 摩尔折射率: 80.7208 cm^3
• 极化性: 30.434372 Å^3
• 极化表面积: 52.98 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -0.5
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4