1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(oxolan-2-ylmethyl)piperazine

• ChemBase编号: 411647
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H26N4O3/c1-26-16-5-2-4-15(12-16)18-13-19(22-21-18)20(25)24-9-7-23(8-10-24)14-17-6-3-11-27-17/h2,4-5,12-13,17H,3,6-11,14H2,1H3,(H,21,22)
• InChIKey: UPLKRTWCXMPMSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.330843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3326227
• LogD (pH = 7.4): 1.5373765
• Log P: 1.6365364
• 摩尔折射率: 104.0269 cm^3
• 极化性: 40.776638 Å^3
• 极化表面积: 70.69 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: -0.07
• LOG S: -3.15
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5