5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-3-(thiophen-2-yl)-1H-pyrazole

• ChemBase编号: 747725
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)n(nc(c1)c1sccc1)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C20H21N3O2S/c1-22-18(13-16(21-22)19-9-5-11-26-19)20(24)23-10-4-8-17(23)14-6-3-7-15(12-14)25-2/h3,5-7,9,11-13,17H,4,8,10H2,1-2H3
• InChIKey: GXYPZFLCETTYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-3-(thiophen-2-yl)-1H-pyrazole
• IUPAC传统名: 5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-3-(thiophen-2-yl)pyrazole
• 别名: 5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1-methyl-3-(2-thienyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4616866
• LogD (pH = 7.4): 3.4616895
• Log P: 3.4616895
• 摩尔折射率: 113.6518 cm^3
• 极化性: 40.09802 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.45
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4