1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 683108
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H28N4OS/c1-3-4-14-13-16(19(2)18-14)17(22)21-9-7-20(8-10-21)15-5-11-23-12-6-15/h13,15H,3-12H2,1-2H3
• InChIKey: ZJVISHDFKLANNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53332293
• LogD (pH = 7.4): 1.1555356
• Log P: 1.595354
• 摩尔折射率: 108.0333 cm^3
• 极化性: 36.88833 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4