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

• ChemBase编号: 725418
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n[nH]c(c1)COC)Cc1ncccc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccccn1
• InChI: InChI=1S/C18H24N6O3/c1-27-12-15-8-14(22-23-15)10-21-17(25)9-16-18(26)20-6-7-24(16)11-13-4-2-3-5-19-13/h2-5,8,16H,6-7,9-12H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: VFYCVVQRPKJKNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.768927
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4165391
• LogD (pH = 7.4): -1.2513623
• Log P: -1.2487735
• 摩尔折射率: 99.2267 cm^3
• 极化性: 38.191555 Å^3
• 极化表面积: 112.24 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: 3
• Log P: -2.55
• LOG S: 0.25
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 8