N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 694516
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(c1cc([nH]n1)C(=O)N(C1CCN(CC1)C)CCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)19-15-20(23-22-19)21(26)25(18-10-12-24(3)13-11-18)14-9-17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3,(H,22,23)
• InChIKey: IIMQPSRWPSLBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-isopropyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 40.548214 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.741192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.070378326
• LogD (pH = 7.4): 1.8264457
• Log P: 2.7295876
• 摩尔折射率: 107.1063 cm^3

Provided by Chembridge

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.94