(3R)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazine

• ChemBase编号: 703399
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1C[C@H](NCC1)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCN[C@@H](C1)C
• InChI: InChI=1S/C17H22N4O3/c1-12-10-21(8-7-18-12)17(22)14-9-13(19-20-14)11-24-16-6-4-3-5-15(16)23-2/h3-6,9,12,18H,7-8,10-11H2,1-2H3,(H,19,20)/t12-/m1/s1
• InChIKey: OZXANMVZFHKWLB-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazine
• IUPAC传统名: (3R)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazine
• 别名: (3R)-1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-methylpiperazine

理论计算性质

JChem

• Acid pKa: 10.084007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1789505
• LogD (pH = 7.4): 0.54583323
• Log P: 1.1710509
• 摩尔折射率: 90.8359 cm^3
• 极化性: 34.632015 Å^3
• 极化表面积: 79.48 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: 2
• Log P: -0.36
• LOG S: -2.61
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5