5-(2-methoxyphenoxymethyl)-3-(2-phenylazetidine-1-carbonyl)-1H-pyrazole

• ChemBase编号: 418100
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2C(CC2)c2ccccc2)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-26-19-9-5-6-10-20(19)27-14-16-13-17(23-22-16)21(25)24-12-11-18(24)15-7-3-2-4-8-15/h2-10,13,18H,11-12,14H2,1H3,(H,22,23)
• InChIKey: NQWTXPSYCWNNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-3-(2-phenylazetidine-1-carbonyl)-1H-pyrazole
• IUPAC传统名: 3-(2-methoxyphenoxymethyl)-5-(2-phenylazetidine-1-carbonyl)-2H-pyrazole
• 别名: 5-[(2-methoxyphenoxy)methyl]-3-[(2-phenylazetidin-1-yl)carbonyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.073813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9630668
• LogD (pH = 7.4): 2.9621823
• Log P: 2.9630792
• 摩尔折射率: 102.8409 cm^3
• 极化性: 38.99524 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.93
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6