N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 663943
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n1n(c(cc1CNC(=O)CC1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C25H29N5O3/c1-18-13-20(28-29(18)2)16-27-24(31)15-23-25(32)26-11-12-30(23)17-19-7-6-10-22(14-19)33-21-8-4-3-5-9-21/h3-10,13-14,23H,11-12,15-17H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: PDWKSARSWQDQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.352846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2638596
• LogD (pH = 7.4): 1.8965204
• Log P: 1.9151738
• 摩尔折射率: 137.0677 cm^3
• 极化性: 48.52484 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 3.3
• LOG S: -4.21
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8