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

• ChemBase编号: 399222
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(CC2(CO)CCOCC2)C)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1c[nH]nc1c1cccc(c1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-14-4-3-5-15(10-14)17-16(11-20-21-17)18(24)22(2)12-19(13-23)6-8-25-9-7-19/h3-5,10-11,23H,6-9,12-13H2,1-2H3,(H,20,21)
• InChIKey: KRLWQWAJKLQUJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.830825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.640907
• LogD (pH = 7.4): 1.6407757
• Log P: 1.6409359
• 摩尔折射率: 97.8889 cm^3
• 极化性: 38.00119 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.24
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5