1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 492901
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H23N7O2/c1-28-16-4-2-3-15(11-16)17-12-18(23-22-17)19(27)25-8-5-24(6-9-25)7-10-26-14-20-13-21-26/h2-4,11-14H,5-10H2,1H3,(H,22,23)
• InChIKey: HNKIPOOPYRKEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.330015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10525673
• LogD (pH = 7.4): 0.7226096
• Log P: 0.7610086
• 摩尔折射率: 117.9387 cm^3
• 极化性: 40.734848 Å^3
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.56
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 6