N-cyclopropyl-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 314348
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C15H23N5O2/c1-3-20-10(2)8-12(18-20)15(22)19-7-6-16-9-13(19)14(21)17-11-4-5-11/h8,11,13,16H,3-7,9H2,1-2H3,(H,17,21)
• InChIKey: CQEJVICAXBMSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-ethyl-5-methylpyrazole-3-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.05404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8941581
• LogD (pH = 7.4): -0.48870125
• Log P: -0.32237288
• 摩尔折射率: 93.8749 cm^3
• 极化性: 31.400484 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.09
• LOG S: -0.95
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4