2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 862356
• 分子式: C14H20ClN3O2
• 平均质量: 297.7805
• 单一同位素质量: 297.12440458
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C14H20ClN3O2/c1-9-5-17(8-14(9,20)11-3-4-11)13(19)7-18-6-12(15)10(2)16-18/h6,9,11,20H,3-5,7-8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: NCJFHNWSDMHUPG-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-3-cyclopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69654334
• LogD (pH = 7.4): 0.6966811
• Log P: 0.69668293
• 摩尔折射率: 87.1648 cm^3
• 极化性: 29.650604 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.64
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3