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

• ChemBase编号: 553154
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)C1CCSCC1)CC(C)C
• InChI: InChI=1S/C19H32N4OS/c1-4-23-18(14-16(20-23)13-15(2)3)19(24)22-9-7-21(8-10-22)17-5-11-25-12-6-17/h14-15,17H,4-13H2,1-3H3
• InChIKey: QWINDWFITTZVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(thian-4-yl)piperazine
• 别名: 1-[(1-ethyl-3-isobutyl-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): 0.111838825
• LogD (pH = 7.4): 1.8002504
• Log P: 2.239181
• 摩尔折射率: 117.3305 cm^3
• 极化性: 40.568718 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5