N-(5-methylhexan-2-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 838195
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(CCC(C)C)C
• Canonical SMILES: CC(NC(=O)c1cc([nH]n1)COc1ccccc1)CCC(C)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)9-10-14(3)19-18(22)17-11-15(20-21-17)12-23-16-7-5-4-6-8-16/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: RWYKREGWHBXBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methylhexan-2-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(5-methylhexan-2-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(1,4-dimethylpentyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.110376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.696356
• LogD (pH = 7.4): 3.6882887
• Log P: 3.6964612
• 摩尔折射率: 91.7438 cm^3
• 极化性: 34.976772 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.91
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8