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

• ChemBase编号: 758880
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(C(=O)N(CC2(CO)CCOCC2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(CC1(CO)CCOCC1)C)C
• InChI: InChI=1S/C16H27N3O3/c1-4-7-19-10-14(13(2)17-19)15(21)18(3)11-16(12-20)5-8-22-9-6-16/h10,20H,4-9,11-12H2,1-3H3
• InChIKey: FLUYPOUYBCZSBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22868122
• LogD (pH = 7.4): 0.22881366
• Log P: 0.22881536
• 摩尔折射率: 97.1636 cm^3
• 极化性: 32.52957 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.71
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6