5-(2-chloro-4-methoxyphenoxymethyl)-3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-pyrazole

• ChemBase编号: 415335
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C(=O)N2C(C=CC2)C(C)C)n[nH]c(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C19H22ClN3O3/c1-12(2)17-5-4-8-23(17)19(24)16-9-13(21-22-16)11-26-18-7-6-14(25-3)10-15(18)20/h4-7,9-10,12,17H,8,11H2,1-3H3,(H,21,22)
• InChIKey: BPHUKIBSKIKNOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.069092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5541973
• LogD (pH = 7.4): 3.5533032
• Log P: 3.55421
• 摩尔折射率: 102.2305 cm^3
• 极化性: 38.448418 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: 2.27
• LOG S: -3.88
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6