N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 367838
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(C1C(=O)NCCN1CC=C(C)C)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1N(CCNC1=O)CC=C(C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-5-6-15-11-16(22-21-15)13-23(4)18(25)12-17-19(26)20-8-10-24(17)9-7-14(2)3/h7,11,17H,5-6,8-10,12-13H2,1-4H3,(H,20,26)(H,21,22)
• InChIKey: MSAGWMYTZIBLGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: N-methyl-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.887703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07871462
• LogD (pH = 7.4): 1.0672708
• Log P: 1.1187506
• 摩尔折射率: 104.1382 cm^3
• 极化性: 39.498356 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.64
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 8