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

• ChemBase编号: 793465
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H25N5O3/c1-29-19-6-4-7-20(14-19)30-16-18-13-21(25-24-18)22(28)27-11-9-26(10-12-27)15-17-5-2-3-8-23-17/h2-8,13-14H,9-12,15-16H2,1H3,(H,24,25)
• InChIKey: DNOGQUSXMHSXFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4891915
• LogD (pH = 7.4): 1.7209675
• Log P: 1.7257965
• 摩尔折射率: 113.6453 cm^3
• 极化性: 43.313114 Å^3
• 极化表面积: 83.58 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.17
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 6