3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2S)-oxolan-2-ylmethyl]propanamide

• ChemBase编号: 592925
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1[nH]c(c(c1CCC(=O)NC[C@H]1OCCC1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NC[C@@H]1CCCO1
• InChI: InChI=1S/C13H21N3O2/c1-9-10(2)15-16-12(9)5-6-13(17)14-8-11-4-3-7-18-11/h11H,3-8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1
• InChIKey: KIOSGDGROHUATP-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2S)-oxolan-2-ylmethyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2S)-oxolan-2-ylmethyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2S)-tetrahydrofuran-2-ylmethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.362052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.781729
• LogD (pH = 7.4): 0.7819649
• Log P: 0.78196794
• 摩尔折射率: 70.3947 cm^3
• 极化性: 26.585037 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.43
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5