3-butyl-4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-methylpiperazin-2-one

• ChemBase编号: 446621
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C20H26N4O3/c1-4-5-9-18-20(26)23(2)10-11-24(18)19(25)17-13-16(21-22-17)14-7-6-8-15(12-14)27-3/h6-8,12-13,18H,4-5,9-11H2,1-3H3,(H,21,22)
• InChIKey: XMKYTFPLMZMURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.317577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2980387
• LogD (pH = 7.4): 2.2930286
• Log P: 2.2981195
• 摩尔折射率: 103.6732 cm^3
• 极化性: 40.495728 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.78
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6