N-cyclopropyl-6,6-dimethyl-5-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]thiomorpholine-3-carboxamide

• ChemBase编号: 830594
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1NC(=O)C(SC1)(C)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-10-13(11(2)20(5)19-10)8-21(12-6-7-12)15(22)14-9-24-17(3,4)16(23)18-14/h12,14H,6-9H2,1-5H3,(H,18,23)
• InChIKey: UCKLCYCRAGJBNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6,6-dimethyl-5-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]thiomorpholine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6,6-dimethyl-5-oxo-N-[(trimethylpyrazol-4-yl)methyl]thiomorpholine-3-carboxamide
• 别名: N-cyclopropyl-6,6-dimethyl-5-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.104553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6543881
• LogD (pH = 7.4): 0.65635836
• Log P: 0.65646046
• 摩尔折射率: 107.1981 cm^3
• 极化性: 36.73005 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.96
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4