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

• ChemBase编号: 837225
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H19N5O3/c1-12-8-20-14(9-19-12)10-21-18(24)15-7-13(22-23-15)11-26-17-6-4-3-5-16(17)25-2/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: JCNXXEPHINJSKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.106931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.56857735
• LogD (pH = 7.4): 0.56046134
• Log P: 0.5686985
• 摩尔折射率: 95.1331 cm^3
• 极化性: 36.049026 Å^3
• 极化表面积: 102.02 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: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: -5.02
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 6