N-methyl-5-(phenoxymethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 583354
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C19H22N4O3/c1-13(2)17-10-16(26-22-17)11-23(3)19(24)18-9-14(20-21-18)12-25-15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3,(H,20,21)
• InChIKey: JBXCQEMNAPLULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(phenoxymethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8319726
• LogD (pH = 7.4): 2.831104
• Log P: 2.8319874
• 摩尔折射率: 98.9235 cm^3
• 极化性: 36.81427 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7