4-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 525150
• 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)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)N1CCSCC1)CC(C)C
• InChI: InChI=1S/C19H32N4OS/c1-4-23-18(14-16(20-23)13-15(2)3)19(24)22-7-5-17(6-8-22)21-9-11-25-12-10-21/h14-15,17H,4-13H2,1-3H3
• InChIKey: ZQGZSMAJGFUCAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0257195
• LogD (pH = 7.4): 0.7058137
• Log P: 1.927366
• 摩尔折射率: 117.6385 cm^3
• 极化性: 40.569527 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: 1.52
• LOG S: -3.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5