N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 736896
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1cc([nH]n1)COc1ccccc1)C
• InChI: InChI=1S/C19H25N3O4/c1-22(13-19(14-23)7-9-25-10-8-19)18(24)17-11-15(20-21-17)12-26-16-5-3-2-4-6-16/h2-6,11,23H,7-10,12-14H2,1H3,(H,20,21)
• InChIKey: ACDFBBNGDUCHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.087797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9670799
• LogD (pH = 7.4): 0.96622354
• Log P: 0.9670921
• 摩尔折射率: 98.6648 cm^3
• 极化性: 37.43443 Å^3
• 极化表面积: 87.68 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: -0.49
• LOG S: -2.71
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7