N-[2-hydroxy-1-(thian-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 627263
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: n1n(c(c(c1C)CCC(=O)NC(C1CCSCC1)CO)C)C
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H27N3O2S/c1-11-14(12(2)19(3)18-11)4-5-16(21)17-15(10-20)13-6-8-22-9-7-13/h13,15,20H,4-10H2,1-3H3,(H,17,21)
• InChIKey: DWLQOOVMIWBCTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-1-(thian-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-hydroxy-1-(thian-4-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.964893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9114935
• LogD (pH = 7.4): 0.913982
• Log P: 0.9140138
• 摩尔折射率: 102.5637 cm^3
• 极化性: 35.00708 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6