2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 507796
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H24N4O2/c1-9-16(11(3)21)10(2)20(18-9)8-15(22)19-6-13(12-4-5-12)14(17)7-19/h12-14H,4-8,17H2,1-3H3/t13-,14+/m1/s1
• InChIKey: VVFBLTPXTYTUMS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethanone
• 别名: 1-(1-{2-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6442826
• LogD (pH = 7.4): -2.4848628
• Log P: -0.6935188
• 摩尔折射率: 95.0858 cm^3
• 极化性: 32.272007 Å^3
• 极化表面积: 81.22 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: 0.68
• LOG S: -2.0
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4