N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 526423
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: C1(CC(=O)N(Cc2n[nH]c(c2)COC)C)N(C(C)C)CCNC1=O
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CC1C(=O)NCCN1C(C)C)C
• InChI: InChI=1S/C16H27N5O3/c1-11(2)21-6-5-17-16(23)14(21)8-15(22)20(3)9-12-7-13(10-24-4)19-18-12/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,23)(H,18,19)
• InChIKey: NXKTYAJKBWTHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylacetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.773023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3614252
• LogD (pH = 7.4): -0.9891816
• Log P: -0.83998704
• 摩尔折射率: 91.3573 cm^3
• 极化性: 35.021782 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.96
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7