N-(1-methanesulfonylpiperidin-4-yl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 836037
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(n[nH]2)c2sc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S2/c1-10-3-4-14(23-10)12-9-13(18-17-12)15(20)16-11-5-7-19(8-6-11)24(2,21)22/h3-4,9,11H,5-8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: XFJNXBWEBPNECJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(methylsulfonyl)-4-piperidinyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.99087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47642952
• LogD (pH = 7.4): 0.46584308
• Log P: 0.4765711
• 摩尔折射率: 93.6317 cm^3
• 极化性: 37.040825 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.5
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3