N-[2-(dimethylamino)-1-phenylethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 358841
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(CN(C)C)c1ccccc1
• Canonical SMILES: CN(CC(c1ccccc1)NC(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-25(2)14-20(16-9-5-3-6-10-16)22-21(26)19-13-17(23-24-19)15-27-18-11-7-4-8-12-18/h3-13,20H,14-15H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: KKUWVAGGUMRHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.10783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46830076
• LogD (pH = 7.4): 2.2383683
• Log P: 2.7507064
• 摩尔折射率: 106.6037 cm^3
• 极化性: 40.571976 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8