5-(3-methoxyphenoxymethyl)-N-methyl-N-(piperidin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 637856
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N(CC1CNCCC1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CC1CCCNC1)C
• InChI: InChI=1S/C19H26N4O3/c1-23(12-14-5-4-8-20-11-14)19(24)18-9-15(21-22-18)13-26-17-7-3-6-16(10-17)25-2/h3,6-7,9-10,14,20H,4-5,8,11-13H2,1-2H3,(H,21,22)
• InChIKey: UAONOFRNSPEWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-(piperidin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-(piperidin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-methyl-N-(piperidin-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.849035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7912502
• LogD (pH = 7.4): -1.2400212
• Log P: 0.7699425
• 摩尔折射率: 100.5373 cm^3
• 极化性: 38.30463 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.24
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7