N-[1-(2-phenylethyl)piperidin-3-yl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 855725
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4OS/c26-21(20-13-19(23-24-20)17-9-12-27-15-17)22-18-7-4-10-25(14-18)11-8-16-5-2-1-3-6-16/h1-3,5-6,9,12-13,15,18H,4,7-8,10-11,14H2,(H,22,26)(H,23,24)
• InChIKey: IEKVLXXEUUIFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-phenylethyl)piperidin-3-yl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2-phenylethyl)piperidin-3-yl]-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2-phenylethyl)-3-piperidinyl]-3-(3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.322461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9349122
• LogD (pH = 7.4): 2.70064
• Log P: 3.3233035
• 摩尔折射率: 110.0659 cm^3
• 极化性: 42.79689 Å^3
• 极化表面积: 61.02 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: 4.89
• LOG S: -5.3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6