1-(cyclopropylmethyl)-4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine

• ChemBase编号: 391491
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H26N4O3/c1-26-18-4-2-3-5-19(18)27-14-16-12-17(22-21-16)20(25)24-10-8-23(9-11-24)13-15-6-7-15/h2-5,12,15H,6-11,13-14H2,1H3,(H,21,22)
• InChIKey: YQOSTEVFMHEZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine
• 别名: 1-(cyclopropylmethyl)-4-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.08222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.053452555
• LogD (pH = 7.4): 1.6316383
• Log P: 1.9181011
• 摩尔折射率: 103.6538 cm^3
• 极化性: 39.421043 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.34
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6