4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-5-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 662740
• 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)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC1c1ccccc1OC
• InChI: InChI=1S/C19H25N3O2/c1-4-11-22-14(2)16(13-20-22)19(23)21-12-7-9-17(21)15-8-5-6-10-18(15)24-3/h5-6,8,10,13,17H,4,7,9,11-12H2,1-3H3
• InChIKey: CHKDVKCZNAASEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-5-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-5-methyl-1-propylpyrazole
• 别名: 4-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-5-methyl-1-propyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8103125
• LogD (pH = 7.4): 2.810356
• Log P: 2.8103564
• 摩尔折射率: 106.5425 cm^3
• 极化性: 35.927406 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: 2.25
• LOG S: -3.51
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5