2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-6-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 428903
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)c1nc(C(=O)N2CCCCC2)cnc1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H23N5O2/c1-28-18-7-5-16(6-8-18)14-26-15-17(11-23-26)19-12-22-13-20(24-19)21(27)25-9-3-2-4-10-25/h5-8,11-13,15H,2-4,9-10,14H2,1H3
• InChIKey: OPJMCTVMQKMMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]-6-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0998194
• LogD (pH = 7.4): 2.099847
• Log P: 2.0998476
• 摩尔折射率: 117.1294 cm^3
• 极化性: 41.494015 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.66
• LOG S: -3.37
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5