4-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-butylpiperazin-2-one

• ChemBase编号: 399771
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(C(C(=O)N2CC(=O)N(CC2)CCCC)N)c([nH]nc1C)C
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C15H25N5O2/c1-4-5-6-19-7-8-20(9-12(19)21)15(22)14(16)13-10(2)17-18-11(13)3/h14H,4-9,16H2,1-3H3,(H,17,18)
• InChIKey: RLJRJSAZCBAQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-butylpiperazin-2-one
• IUPAC传统名: 4-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-butylpiperazin-2-one
• 别名: 4-[amino(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-butylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.927877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2385693
• LogD (pH = 7.4): -0.8334133
• Log P: -0.6647543
• 摩尔折射率: 85.0103 cm^3
• 极化性: 32.3145 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.0
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5