1-[(3-methoxyphenyl)methyl]-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 435555
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)17-11-18(22(3)21-17)20(26)24-9-8-23(19(25)13-24)12-15-6-5-7-16(10-15)27-4/h5-7,10-11,14H,8-9,12-13H2,1-4H3
• InChIKey: GZYUJNDDKLUXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 4-(5-isopropyl-2-methylpyrazole-3-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402407
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5075886
• LogD (pH = 7.4): 1.5076605
• Log P: 1.5076615
• 摩尔折射率: 114.3106 cm^3
• 极化性: 38.999374 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.32
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5