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

• ChemBase编号: 334620
• 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)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-3-14-25-20(9-13-22-25)21(26)24(19-11-15-23(2)16-12-19)17-10-18-7-5-4-6-8-18/h4-9,13,19H,3,10-12,14-17H2,1-2H3
• InChIKey: WRHKJXWXEGHNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-2-propylpyrazole-3-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29774502
• LogD (pH = 7.4): 1.4608467
• Log P: 2.5383701
• 摩尔折射率: 117.802 cm^3
• 极化性: 40.54821 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7