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

• ChemBase编号: 591895
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCc1cn(nc1)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C17H19N5O3/c1-22-10-12(9-19-22)8-18-17(23)14-7-13(20-21-14)11-25-16-6-4-3-5-15(16)24-2/h3-7,9-10H,8,11H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: UVFZVRGATBBXPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.218875
• LogD (pH = 7.4): 1.2108531
• Log P: 1.2190614
• 摩尔折射率: 104.281 cm^3
• 极化性: 34.65163 Å^3
• 极化表面积: 94.06 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: 1.34
• LOG S: -4.99
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 6