3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 462676
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1([C@H](C(=O)N2CCOCC2)CCC1)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCOCC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H26N4O3/c1-12-13(2)18-19-14(12)5-6-16(22)21-7-3-4-15(21)17(23)20-8-10-24-11-9-20/h15H,3-11H2,1-2H3,(H,18,19)/t15-/m0/s1
• InChIKey: FZPKVQSCELCHPZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
• 别名: 4-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-L-prolyl}morpholine

理论计算性质

JChem

• Acid pKa: 15.737211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10446213
• LogD (pH = 7.4): 0.10469807
• Log P: 0.10470108
• 摩尔折射率: 91.0977 cm^3
• 极化性: 34.46325 Å^3
• 极化表面积: 78.53 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: 0.44
• LOG S: -2.01
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4