3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 504193
• 分子式: C12H19N3OS
• 平均质量: 253.36376
• 单一同位素质量: 253.12488324
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCSCC1)C)C
• Canonical SMILES: O=C(N1CCSCC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C12H19N3OS/c1-9-10(2)13-14-11(9)3-4-12(16)15-5-7-17-8-6-15/h3-8H2,1-2H3,(H,13,14)
• InChIKey: WAFWDIIGBDPUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]thiomorpholine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.94797474
• LogD (pH = 7.4): 0.9482107
• Log P: 0.9482137
• 摩尔折射率: 72.3968 cm^3
• 极化性: 27.101408 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 1.31
• LOG S: -2.17
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3