3-(hydroxymethyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 838025
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(CC1)(O)CO
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(C1)(O)CO
• InChI: InChI=1S/C13H23N3O2/c1-3-5-16-11(2)12(7-14-16)8-15-6-4-13(18,9-15)10-17/h7,17-18H,3-6,8-10H2,1-2H3
• InChIKey: SYJDAJZEEKKNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.542237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6090133
• LogD (pH = 7.4): -0.83949304
• Log P: -0.08683913
• 摩尔折射率: 82.9672 cm^3
• 极化性: 27.434006 Å^3
• 极化表面积: 61.52 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: -0.38
• LOG S: 0.28
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5