N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 711036
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(ncc(c1)C(=O)NCc1n[nH]c(c1)COC)c1c(OC)cccc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C17H19N5O3/c1-24-11-14-7-13(20-21-14)9-18-17(23)12-8-19-22(10-12)15-5-3-4-6-16(15)25-2/h3-8,10H,9,11H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: OTPHQXFYAIIIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.759182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88157266
• LogD (pH = 7.4): 0.8815973
• Log P: 0.8816163
• 摩尔折射率: 94.0804 cm^3
• 极化性: 35.397564 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: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.94
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 7