N-cyclopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxamide

• ChemBase编号: 634772
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCCc1c[nH]nc1)NC1CC1
• InChI: InChI=1S/C15H23N5O2/c21-14(3-1-2-11-8-17-18-9-11)20-7-6-16-10-13(20)15(22)19-12-4-5-12/h8-9,12-13,16H,1-7,10H2,(H,17,18)(H,19,22)
• InChIKey: PVLXHJPACHNIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.249681
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0919313
• LogD (pH = 7.4): -0.6856435
• Log P: -0.51896584
• 摩尔折射率: 82.386 cm^3
• 极化性: 31.753534 Å^3
• 极化表面积: 90.12 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: 3
• Log P: -0.38
• LOG S: -2.41
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6