1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(oxolane-2-carbonyl)piperazine

• ChemBase编号: 742001
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cc(nn1C)C(C)C)C1CCCO1
• InChI: InChI=1S/C17H26N4O3/c1-12(2)13-11-14(19(3)18-13)16(22)20-6-8-21(9-7-20)17(23)15-5-4-10-24-15/h11-12,15H,4-10H2,1-3H3
• InChIKey: RHXDAUNNEYPKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(oxolane-2-carbonyl)piperazine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(oxolane-2-carbonyl)piperazine
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(tetrahydro-2-furanylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.929195
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51156414
• LogD (pH = 7.4): 0.5116369
• Log P: 0.51163787
• 摩尔折射率: 101.5646 cm^3
• 极化性: 34.257782 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.5
• LOG S: -1.67
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3