N-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 734832
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(C1CCSCC1)CO
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C15H25N3O2S/c1-10(2)12-8-14(18(3)17-12)15(20)16-13(9-19)11-4-6-21-7-5-11/h8,10-11,13,19H,4-7,9H2,1-3H3,(H,16,20)
• InChIKey: LQLVUZUXVPKJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-1-(thian-4-yl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.403558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4531655
• LogD (pH = 7.4): 1.4532408
• Log P: 1.4532417
• 摩尔折射率: 97.8405 cm^3
• 极化性: 33.043186 Å^3
• 极化表面积: 67.15 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: 0.67
• LOG S: -2.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5