N-[2-hydroxy-3-(piperazin-1-yl)propyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 545507
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(CN1CCNCC1)O
• Canonical SMILES: OC(CN1CCNCC1)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C14H25N5O2/c1-11(2)19-9-12(7-17-19)14(21)16-8-13(20)10-18-5-3-15-4-6-18/h7,9,11,13,15,20H,3-6,8,10H2,1-2H3,(H,16,21)
• InChIKey: UQJDFMSQUIOPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[2-hydroxy-3-(1-piperazinyl)propyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.350656
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.053462
• LogD (pH = 7.4): -2.7283573
• Log P: -0.89881355
• 摩尔折射率: 92.8409 cm^3
• 极化性: 31.27726 Å^3
• 极化表面积: 82.42 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: 5
• 质子供体: 3
• Log P: 0.24
• LOG S: -2.87
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 6