1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 383672
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1cc(nn1C)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C15H24N4OS/c1-12-11-14(17(2)16-12)15(20)19-7-5-18(6-8-19)13-3-9-21-10-4-13/h11,13H,3-10H2,1-2H3
• InChIKey: DVRRTPQDYLXYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-[(1,3-dimethyl-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): -1.679923
• LogD (pH = 7.4): 0.009444745
• Log P: 0.4502494
• 摩尔折射率: 98.8054 cm^3
• 极化性: 33.210735 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2