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

• ChemBase编号: 526797
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H25ClN4O3/c1-27-16-4-5-19(17(21)11-16)28-13-15-10-18(23-22-15)20(26)25-8-6-24(7-9-25)12-14-2-3-14/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3,(H,22,23)
• InChIKey: VXNPNFRMVYFUTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65749687
• LogD (pH = 7.4): 2.2356827
• Log P: 2.5221457
• 摩尔折射率: 108.4586 cm^3
• 极化性: 41.340073 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: 3.25
• LOG S: -3.9
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6