1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 320252
• 分子式: C14H20ClN5O2
• 平均质量: 325.7939
• 单一同位素质量: 325.13055259
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CCn1ncc(c1)Cl
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCn1ncc(c1)Cl)NC1CC1
• InChI: InChI=1S/C14H20ClN5O2/c15-10-7-17-19(9-10)5-3-13(21)20-6-4-16-8-12(20)14(22)18-11-1-2-11/h7,9,11-12,16H,1-6,8H2,(H,18,22)
• InChIKey: JCRSBLHALNGLML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 1-[3-(4-chloropyrazol-1-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide
• 别名: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.309167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1759706
• LogD (pH = 7.4): -0.7698105
• Log P: -0.60313463
• 摩尔折射率: 92.6812 cm^3
• 极化性: 31.873125 Å^3
• 极化表面积: 79.26 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: 0.1
• LOG S: -2.97
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5