4-methyl-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-2-phenylpiperazine

• ChemBase编号: 604883
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)N2C(CN(CC2)C)c2ccccc2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C20H22N4OS/c1-14-8-9-19(26-14)16-12-17(22-21-16)20(25)24-11-10-23(2)13-18(24)15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,21,22)
• InChIKey: GNNZTHXLSRWFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-2-phenylpiperazine
• IUPAC传统名: 4-methyl-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-2-phenylpiperazine
• 别名: 4-methyl-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-2-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 8.9567175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2851613
• LogD (pH = 7.4): 3.4782934
• Log P: 3.5828676
• 摩尔折射率: 105.538 cm^3
• 极化性: 40.952457 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: 2.14
• LOG S: -3.7
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3