4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)thiomorpholine

• ChemBase编号: 662163
• 分子式: C12H19N3OS
• 平均质量: 253.36376
• 单一同位素质量: 253.12488324
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C12H19N3OS/c1-3-4-10-9-11(14(2)13-10)12(16)15-5-7-17-8-6-15/h9H,3-8H2,1-2H3
• InChIKey: RJALUHBYVDZIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)thiomorpholine
• IUPAC传统名: 4-(2-methyl-5-propylpyrazole-3-carbonyl)thiomorpholine
• 别名: 4-[(1-methyl-3-propyl-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): 1.2566437
• LogD (pH = 7.4): 1.2567317
• Log P: 1.2567328
• 摩尔折射率: 82.8902 cm^3
• 极化性: 26.892189 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3