1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 441353
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(c(n(nc1)C)C)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1cnn(c1C)C)C
• InChI: InChI=1S/C13H24N4O/c1-11-12(7-14-16(11)4)8-17-6-5-13(18,10-17)9-15(2)3/h7,18H,5-6,8-10H2,1-4H3
• InChIKey: NKSONNAKMKANJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.002673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.956389
• LogD (pH = 7.4): -2.4175434
• Log P: -0.25742295
• 摩尔折射率: 85.4214 cm^3
• 极化性: 28.331337 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: 0.43
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4