1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 479592
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C14H24N4O2/c1-17(2)10-14(20)6-7-18(11-14)13(19)5-3-4-12-8-15-16-9-12/h8-9,20H,3-7,10-11H2,1-2H3,(H,15,16)
• InChIKey: TXIXKAOUKFXRGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 3-[(dimethylamino)methyl]-1-[4-(1H-pyrazol-4-yl)butanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.818244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.550926
• LogD (pH = 7.4): -1.9528759
• Log P: -0.35476196
• 摩尔折射率: 78.6382 cm^3
• 极化性: 30.031807 Å^3
• 极化表面积: 72.46 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: 2
• Log P: -0.59
• LOG S: -2.05
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6