N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 415180
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: n1(ncc(c1)CN(C(=O)CC1N(CC(C)C)CCNC1=O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CC1N(CCNC1=O)CC(C)C)C
• InChI: InChI=1S/C22H31N5O3/c1-16(2)13-26-9-8-23-22(29)20(26)11-21(28)25(3)14-17-12-24-27(15-17)18-6-5-7-19(10-18)30-4/h5-7,10,12,15-16,20H,8-9,11,13-14H2,1-4H3,(H,23,29)
• InChIKey: FRIWHYDCJINLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.116632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.500369
• LogD (pH = 7.4): 1.0852937
• Log P: 1.3776467
• 摩尔折射率: 116.1492 cm^3
• 极化性: 45.235085 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -1.94
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6