N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 517655
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: C1(CC(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)C(C)C
• InChI: InChI=1S/C18H31N5O2/c1-12(2)23-8-7-19-17(25)14(23)10-16(24)22(6)11-13-9-15(21-20-13)18(3,4)5/h9,12,14H,7-8,10-11H2,1-6H3,(H,19,25)(H,20,21)
• InChIKey: KCTSIHHNKDFDDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.825484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48407632
• LogD (pH = 7.4): 0.95310235
• Log P: 1.1336709
• 摩尔折射率: 98.6063 cm^3
• 极化性: 37.901726 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6