N-(2-hydroxybutyl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 468997
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)OC)O
• InChI: InChI=1S/C16H21N3O4/c1-3-12(20)9-17-16(21)15-7-11(18-19-15)10-23-14-6-4-5-13(8-14)22-2/h4-8,12,20H,3,9-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: AVSHGSOYFJBIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxybutyl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2-hydroxybutyl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxybutyl)-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.111715
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3156188
• LogD (pH = 7.4): 1.307576
• Log P: 1.3157237
• 摩尔折射率: 86.0001 cm^3
• 极化性: 32.634827 Å^3
• 极化表面积: 96.47 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: 5
• 质子供体: 3
• Log P: 0.18
• LOG S: -2.99
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 8