5-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole

• ChemBase编号: 511766
• 分子式: C19H18ClN3OS
• 平均质量: 371.88372
• 单一同位素质量: 371.08591089
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C19H18ClN3OS/c1-12-6-7-18(25-12)16-10-17(22-21-16)19(24)23-9-8-13(11-23)14-4-2-3-5-15(14)20/h2-7,10,13H,8-9,11H2,1H3,(H,21,22)
• InChIKey: ALWQPQWEGRGFEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.964734
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.459977
• LogD (pH = 7.4): 4.4487424
• Log P: 4.460127
• 摩尔折射率: 102.1175 cm^3
• 极化性: 39.447777 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.61
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3