5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 747282
• 分子式: C20H27ClN4O3
• 平均质量: 406.90638
• 单一同位素质量: 406.17716842
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C20H27ClN4O3/c1-24-9-5-4-6-15(24)12-25(2)20(26)18-10-14(22-23-18)13-28-19-8-7-16(27-3)11-17(19)21/h7-8,10-11,15H,4-6,9,12-13H2,1-3H3,(H,22,23)
• InChIKey: PYDXEJSSXRZURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.092406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18553203
• LogD (pH = 7.4): 1.9588155
• Log P: 2.7260087
• 摩尔折射率: 110.2978 cm^3
• 极化性: 42.058453 Å^3
• 极化表面积: 70.69 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: 1
• Log P: 3.38
• LOG S: -3.24
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6