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

• ChemBase编号: 639688
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C18H30N4OS/c1-14(2)12-15-13-17(20(3)19-15)18(23)22-8-6-21(7-9-22)16-4-10-24-11-5-16/h13-14,16H,4-12H2,1-3H3
• InChIKey: RMUVQUQUMYGYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(thian-4-yl)piperazine
• 别名: 1-[(3-isobutyl-1-methyl-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): -0.24613883
• LogD (pH = 7.4): 1.4426628
• Log P: 1.882373
• 摩尔折射率: 112.5819 cm^3
• 极化性: 38.728294 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: 1.06
• LOG S: -2.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4