1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(oxolan-2-ylmethyl)piperazine

• ChemBase编号: 684775
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)CC1CCCO1)C
• InChI: InChI=1S/C17H28N4O2/c1-3-5-14-12-16(19(2)18-14)17(22)21-9-7-20(8-10-21)13-15-6-4-11-23-15/h12,15H,3-11,13H2,1-2H3
• InChIKey: YKPCZFYPJAJODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-(oxolan-2-ylmethyl)piperazine
• 别名: 1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-(tetrahydro-2-furanylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15166144
• LogD (pH = 7.4): 1.0651834
• Log P: 1.1612827
• 摩尔折射率: 101.8349 cm^3
• 极化性: 34.530056 Å^3
• 极化表面积: 50.6 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: 0
• Log P: -0.37
• LOG S: -2.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5