1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 817049
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1nn(c(c1)C)CC
• InChI: InChI=1S/C13H21N3O3/c1-3-16-10(2)7-11(14-16)12(18)15-6-4-5-13(19,8-15)9-17/h7,17,19H,3-6,8-9H2,1-2H3
• InChIKey: HPGJNTPFJMHXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34955657
• LogD (pH = 7.4): -0.34955323
• Log P: -0.34955287
• 摩尔折射率: 83.0449 cm^3
• 极化性: 26.970089 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.04
• LOG S: -0.72
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3