1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 546122
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H19N3O3/c17-8-13(19)5-2-6-16(7-13)12(18)11-9-3-1-4-10(9)14-15-11/h17,19H,1-8H2,(H,14,15)
• InChIKey: NMSBQUJHYNLIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(hydroxymethyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.406622
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.25782296
• LogD (pH = 7.4): -0.25781947
• Log P: -0.257819
• 摩尔折射率: 70.8433 cm^3
• 极化性: 26.260794 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.76
• LOG S: -0.94
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2