4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 324199
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2n[nH]cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5O2/c1-26-15-4-2-3-14(11-15)16-12-21-23-18(16)13-6-9-24(10-7-13)19(25)17-5-8-20-22-17/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,20,22)(H,21,23)
• InChIKey: SHOJJTOSQUBVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(1H-pyrazol-3-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.3223915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.868173
• LogD (pH = 7.4): 1.8677313
• Log P: 1.8682473
• 摩尔折射率: 100.2721 cm^3
• 极化性: 38.32339 Å^3
• 极化表面积: 86.9 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.36
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4