5-(phenoxymethyl)-N-(1-propylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 722522
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)c1cc([nH]n1)COc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-2-10-23-11-8-15(9-12-23)20-19(24)18-13-16(21-22-18)14-25-17-6-4-3-5-7-17/h3-7,13,15H,2,8-12,14H2,1H3,(H,20,24)(H,21,22)
• InChIKey: KIALMGYCBAGHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenoxymethyl)-N-(1-propylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(phenoxymethyl)-N-(1-propylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-(phenoxymethyl)-N-(1-propylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.145646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0896717
• LogD (pH = 7.4): 0.48414415
• Log P: 1.6673837
• 摩尔折射率: 99.0255 cm^3
• 极化性: 37.617832 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.18
• LOG S: -2.71
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7