1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4-(2-methoxyethyl)piperazine

• ChemBase编号: 540782
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H26N6O2/c1-13-10-14(2)23(20-13)12-15-11-16(19-18-15)17(24)22-6-4-21(5-7-22)8-9-25-3/h10-11H,4-9,12H2,1-3H3,(H,18,19)
• InChIKey: VSUVRXWLFKRANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4-(2-methoxyethyl)piperazine
• 别名: 1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-4-(2-methoxyethyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.118153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95101964
• LogD (pH = 7.4): 0.09543489
• Log P: 0.16468242
• 摩尔折射率: 108.4735 cm^3
• 极化性: 36.081333 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: 0.53
• LOG S: -2.63
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5