3-(1-methyl-1H-pyrazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]propanamide

• ChemBase编号: 431597
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1(nccc1CCC(=O)NC1CCN(CC1)C1CCSCC1)C
• Canonical SMILES: O=C(NC1CCN(CC1)C1CCSCC1)CCc1ccnn1C
• InChI: InChI=1S/C17H28N4OS/c1-20-15(4-9-18-20)2-3-17(22)19-14-5-10-21(11-6-14)16-7-12-23-13-8-16/h4,9,14,16H,2-3,5-8,10-13H2,1H3,(H,19,22)
• InChIKey: QEKICXBPPQVMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]propanamide
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-N-[1-(thian-4-yl)piperidin-4-yl]propanamide
• 别名: 3-(1-methyl-1H-pyrazol-5-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.701942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8194919
• LogD (pH = 7.4): -1.473179
• Log P: 0.5437163
• 摩尔折射率: 107.5246 cm^3
• 极化性: 37.175423 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.71
• LOG S: -2.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5