N-[3-(3-oxopiperazin-1-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 391120
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C14H23N5O2/c1-2-4-11-9-12(18-17-11)14(21)16-5-3-7-19-8-6-15-13(20)10-19/h9H,2-8,10H2,1H3,(H,15,20)(H,16,21)(H,17,18)
• InChIKey: PENQMOTVUPLWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-oxopiperazin-1-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(3-oxopiperazin-1-yl)propyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[3-(3-oxopiperazin-1-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4896448
• LogD (pH = 7.4): -0.68291104
• Log P: -0.649982
• 摩尔折射率: 81.1364 cm^3
• 极化性: 30.358482 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.54
• LOG S: -1.33
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7