N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 687282
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CC1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-3-24-11-7-8-16(14-24)13-23(2)20(25)19-12-17(21-22-19)15-26-18-9-5-4-6-10-18/h4-6,9-10,12,16H,3,7-8,11,13-15H2,1-2H3,(H,21,22)
• InChIKey: QFIIPSGMDAQHAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.129519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90763766
• LogD (pH = 7.4): 0.6431156
• Log P: 2.0334818
• 摩尔折射率: 104.1174 cm^3
• 极化性: 39.458675 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7