5-(2-chloro-4-methoxyphenoxymethyl)-3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole

• ChemBase编号: 362827
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(C(=O)N2C(C=CC2)CC)n[nH]c(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: CCC1C=CCN1C(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C18H20ClN3O3/c1-3-13-5-4-8-22(13)18(23)16-9-12(20-21-16)11-25-17-7-6-14(24-2)10-15(17)19/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,20,21)
• InChIKey: ULIILMVVLNIRPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole
• IUPAC传统名: 3-(2-chloro-4-methoxyphenoxymethyl)-5-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-2H-pyrazole
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.069381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1892245
• LogD (pH = 7.4): 3.188331
• Log P: 3.189237
• 摩尔折射率: 97.7589 cm^3
• 极化性: 36.614605 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: 1.93
• LOG S: -3.49
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6