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

• ChemBase编号: 818792
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n[nH]c(c1)C)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C17H22N6O2/c1-12-8-14(22-21-12)10-20-16(24)9-15-17(25)19-6-7-23(15)11-13-4-2-3-5-18-13/h2-5,8,15H,6-7,9-11H2,1H3,(H,19,25)(H,20,24)(H,21,22)
• InChIKey: GWNNXLQOHVIENI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.41381
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0150565
• LogD (pH = 7.4): -0.84760296
• Log P: -0.84499
• 摩尔折射率: 92.9318 cm^3
• 极化性: 35.56482 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.83
• LOG S: -0.14
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6