4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 687429
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C13H21N3O3S/c1-10(2)8-11-9-12(15(3)14-11)13(17)16-4-6-20(18,19)7-5-16/h9-10H,4-8H2,1-3H3
• InChIKey: VSDUISWTIOLVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15713443
• LogD (pH = 7.4): -0.15705106
• Log P: -0.15705
• 摩尔折射率: 87.6805 cm^3
• 极化性: 29.910599 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.33
• LOG S: -1.56
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3