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

• ChemBase编号: 507182
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2C(c3c(OC)cccc3)CCC2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC1c1ccccc1OC)C
• InChI: InChI=1S/C19H25N3O2/c1-4-8-14-13-17(21(2)20-14)19(23)22-12-7-10-16(22)15-9-5-6-11-18(15)24-3/h5-6,9,11,13,16H,4,7-8,10,12H2,1-3H3
• InChIKey: WMCCLOAJPOATNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9278524
• LogD (pH = 7.4): 2.9279394
• Log P: 2.9279406
• 摩尔折射率: 105.8171 cm^3
• 极化性: 35.92703 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.98
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5