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

• ChemBase编号: 583743
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C21H24N4O2S/c1-27-17-7-2-5-15(11-17)19-12-20(24-23-19)21(26)22-16-6-3-9-25(13-16)14-18-8-4-10-28-18/h2,4-5,7-8,10-12,16H,3,6,9,13-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: PRQXXNFQRVFUEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.369111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9655531
• LogD (pH = 7.4): 2.6977305
• Log P: 3.0867062
• 摩尔折射率: 111.5582 cm^3
• 极化性: 43.53156 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.72
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6