5-(3-acetylphenoxymethyl)-N-[(3-methyloxetan-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 587062
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCC1(COC1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)NCC1(C)COC1
• InChI: InChI=1S/C18H21N3O4/c1-12(22)13-4-3-5-15(6-13)25-8-14-7-16(21-20-14)17(23)19-9-18(2)10-24-11-18/h3-7H,8-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: FFPCXMTXJQERFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[(3-methyloxetan-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-[(3-methyloxetan-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[(3-methyl-3-oxetanyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.113669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0044079
• LogD (pH = 7.4): 0.99640083
• Log P: 1.0045123
• 摩尔折射率: 92.8862 cm^3
• 极化性: 35.036884 Å^3
• 极化表面积: 93.31 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: 2
• Log P: 0.91
• LOG S: -3.84
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 7