1-(propan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 626036
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H28N4OS/c1-13(2)21-12-14(11-18-21)17(22)19-15-3-7-20(8-4-15)16-5-9-23-10-6-16/h11-13,15-16H,3-10H2,1-2H3,(H,19,22)
• InChIKey: JEXBMAGKNBYZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.520589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.214456
• LogD (pH = 7.4): -0.82099986
• Log P: 1.1282716
• 摩尔折射率: 108.0081 cm^3
• 极化性: 36.96647 Å^3
• 极化表面积: 50.16 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: 1.32
• LOG S: -2.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4