(3R,4R)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 714346
• 分子式: C12H19N3O2
• 平均质量: 237.29816
• 单一同位素质量: 237.14772686
• SMILES: N1(C(=O)c2cn(nc2)CC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CCn1ncc(c1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C12H19N3O2/c1-4-15-7-10(5-13-15)11(16)14-6-9(2)12(3,17)8-14/h5,7,9,17H,4,6,8H2,1-3H3/t9-,12+/m1/s1
• InChIKey: KXFVBSLTWSECFK-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(1-ethylpyrazole-4-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07389346
• LogD (pH = 7.4): 0.07390612
• Log P: 0.07390633
• 摩尔折射率: 76.4953 cm^3
• 极化性: 24.550385 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.76
• LOG S: -1.59
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2