methyl 2-{3-[3-(3-methylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}propanoate

• ChemBase编号: 838564
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1(nc(cc1)c1cc(c2ncccc2C)ccc1)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(n1ccc(n1)c1cccc(c1)c1ncccc1C)C
• InChI: InChI=1S/C19H19N3O2/c1-13-6-5-10-20-18(13)16-8-4-7-15(12-16)17-9-11-22(21-17)14(2)19(23)24-3/h4-12,14H,1-3H3
• InChIKey: NWVVJHRZFBSUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-[3-(3-methylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}propanoate
• IUPAC传统名: methyl 2-{3-[3-(3-methylpyridin-2-yl)phenyl]pyrazol-1-yl}propanoate
• 别名: methyl 2-{3-[3-(3-methyl-2-pyridinyl)phenyl]-1H-pyrazol-1-yl}propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8695598
• LogD (pH = 7.4): 3.9544415
• Log P: 3.9556477
• 摩尔折射率: 102.7217 cm^3
• 极化性: 38.082405 Å^3
• 极化表面积: 57.01 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.66
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 5