1-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 642741
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(C2CN(C(=O)c3cn(nc3)c3c(OC)cccc3)C2)nc(cc1C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H21N5O2/c1-13-8-14(2)24(21-13)16-11-22(12-16)19(25)15-9-20-23(10-15)17-6-4-5-7-18(17)26-3/h4-10,16H,11-12H2,1-3H3
• InChIKey: IVDLNQNRHNYRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]azetidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3-azetidinyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6454396
• LogD (pH = 7.4): 1.648106
• Log P: 1.6481401
• 摩尔折射率: 110.1895 cm^3
• 极化性: 37.490715 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 1.69
• LOG S: -3.21
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4