5-(2-chloro-4-methoxyphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 660051
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C18H22ClN3O4/c1-24-10-12-5-6-22(9-12)18(23)16-7-13(20-21-16)11-26-17-4-3-14(25-2)8-15(17)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,20,21)
• InChIKey: YJKAMGQPKPVGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-(2-chloro-4-methoxyphenoxymethyl)-5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2H-pyrazole
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.083718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9132116
• LogD (pH = 7.4): 1.9123471
• Log P: 1.9132239
• 摩尔折射率: 99.0602 cm^3
• 极化性: 37.59078 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.5
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5