2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 447756
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(C(=O)N2C(CC(=O)N3CCSCC3)COCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCOCC1CC(=O)N1CCSCC1
• InChI: InChI=1S/C18H28N4O3S/c1-3-4-22-14(2)16(12-19-22)18(24)21-5-8-25-13-15(21)11-17(23)20-6-9-26-10-7-20/h12,15H,3-11,13H2,1-2H3
• InChIKey: KSJYKAPGRPQQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethanone
• 别名: 4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33577698
• LogD (pH = 7.4): 0.33582038
• Log P: 0.3358209
• 摩尔折射率: 114.7599 cm^3
• 极化性: 39.157486 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -3.14
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5