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

• ChemBase编号: 734918
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-21-10-12(9-18-21)8-17-16(22)15-7-13(19-20-15)11-23-14-5-3-2-4-6-14/h2-7,9-10H,8,11H2,1H3,(H,17,22)(H,19,20)
• InChIKey: OVZODAMJRBEDQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3765464
• LogD (pH = 7.4): 1.3685253
• Log P: 1.3767326
• 摩尔折射率: 97.8178 cm^3
• 极化性: 32.111465 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.6
• LOG S: -4.97
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6