1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 400201
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H26N4OS/c1-15-2-4-16(5-3-15)18-14-19(22-21-18)20(25)24-10-8-23(9-11-24)17-6-12-26-13-7-17/h2-5,14,17H,6-13H2,1H3,(H,21,22)
• InChIKey: GOQMXUUMOREVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[5-(4-methylphenyl)-2H-pyrazole-3-carbonyl]-4-(thian-4-yl)piperazine
• 别名: 1-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]carbonyl}-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• Acid pKa: 9.415918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62193197
• LogD (pH = 7.4): 2.3037136
• Log P: 2.584468
• 摩尔折射率: 108.8033 cm^3
• 极化性: 42.40319 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.36
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3