1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-4-ylmethyl)piperazine

• ChemBase编号: 313594
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O2/c1-28-18-4-2-17(3-5-18)19-14-20(24-23-19)21(27)26-12-10-25(11-13-26)15-16-6-8-22-9-7-16/h2-9,14H,10-13,15H2,1H3,(H,23,24)
• InChIKey: VMRZIDIPDNYVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-4-ylmethyl)piperazine
• IUPAC传统名: 1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-4-(pyridin-4-ylmethyl)piperazine
• 别名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4-(4-pyridinylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.428971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8775263
• LogD (pH = 7.4): 1.6890606
• Log P: 1.724748
• 摩尔折射率: 108.2279 cm^3
• 极化性: 42.13932 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.98
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5