3-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 660550
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C18H24N4O2/c1-22-9-5-6-13(12-22)11-19-18(23)16-10-15(20-21-16)14-7-3-4-8-17(14)24-2/h3-4,7-8,10,13H,5-6,9,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: WOXDYLLWNIGLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.423935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4830285
• LogD (pH = 7.4): 0.1366788
• Log P: 1.1767517
• 摩尔折射率: 94.9957 cm^3
• 极化性: 37.13754 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5