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

• ChemBase编号: 336220
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C1(CC(=O)N(Cc2n[nH]c(c2)C2CC2)C)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c(c1)C1CC1)C)C(C)C
• InChI: InChI=1S/C17H27N5O2/c1-11(2)22-7-6-18-17(24)15(22)9-16(23)21(3)10-13-8-14(20-19-13)12-4-5-12/h8,11-12,15H,4-7,9-10H2,1-3H3,(H,18,24)(H,19,20)
• InChIKey: NNCXHEKDGDZFPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.540238
• LogD (pH = 7.4): -0.16352876
• Log P: -0.012434247
• 摩尔折射率: 92.2558 cm^3
• 极化性: 35.344433 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: 1.0
• LOG S: -1.2
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5