N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 409378
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: n1n(c(c(c1C)CCNC(=O)C1NC(=O)C(SC1)(C)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CSC(C(=O)N1)(C)C)C
• InChI: InChI=1S/C16H26N4O2S/c1-6-20-11(3)12(10(2)19-20)7-8-17-14(21)13-9-23-16(4,5)15(22)18-13/h13H,6-9H2,1-5H3,(H,17,21)(H,18,22)
• InChIKey: ITAVZMIIGNCTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.019545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61035216
• LogD (pH = 7.4): 0.6125671
• Log P: 0.612689
• 摩尔折射率: 104.5938 cm^3
• 极化性: 35.615993 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.53
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5