5-(2-methoxyphenoxymethyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 538142
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(C1CCN(C1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-21-9-8-14(11-21)22(2)18(23)15-10-13(19-20-15)12-25-17-7-5-4-6-16(17)24-3/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,19,20)
• InChIKey: ULYXOINWXUTAET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.086217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1983081
• LogD (pH = 7.4): 0.5636076
• Log P: 1.2572507
• 摩尔折射率: 96.2474 cm^3
• 极化性: 36.468636 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.96
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6