3-(3-methoxyphenyl)-N-(1-phenylpiperidin-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 703312
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC1CCN(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-28-19-9-5-6-16(14-19)21-20(15-23-25-21)22(27)24-17-10-12-26(13-11-17)18-7-3-2-4-8-18/h2-9,14-15,17H,10-13H2,1H3,(H,23,25)(H,24,27)
• InChIKey: GUNWZSLDAQGTRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-(1-phenylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-(1-phenylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-(1-phenyl-4-piperidinyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.740764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9330773
• LogD (pH = 7.4): 3.1397002
• Log P: 3.145077
• 摩尔折射率: 110.8975 cm^3
• 极化性: 42.665607 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.33
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5