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

• ChemBase编号: 694049
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCSCC1)CC(C)C
• InChI: InChI=1S/C14H23N3OS/c1-4-17-13(10-12(15-17)9-11(2)3)14(18)16-5-7-19-8-6-16/h10-11H,4-9H2,1-3H3
• InChIKey: CSIIIZNPUFBERA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9004809
• LogD (pH = 7.4): 1.900559
• Log P: 1.9005599
• 摩尔折射率: 92.1874 cm^3
• 极化性: 30.567703 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.04
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4