N-methyl-5-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 348964
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C17H17N5O2/c1-22(11-14-10-18-7-8-19-14)17(23)16-9-13(20-21-16)12-24-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,20,21)
• InChIKey: UGCDNLNRTRRKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-(phenoxymethyl)-N-(2-pyrazinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8186605
• LogD (pH = 7.4): 0.81779337
• Log P: 0.8186757
• 摩尔折射率: 88.9751 cm^3
• 极化性: 33.585213 Å^3
• 极化表面积: 84.0 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: 0.77
• LOG S: -3.23
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6