1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 743268
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)(CC2)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-4-10-22-15(3)16(12-20-22)18(23)21-11-9-19(24,13-21)17-8-6-5-7-14(17)2/h5-8,12,24H,4,9-11,13H2,1-3H3
• InChIKey: SGNUBHJXDJWLPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.659758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.197709
• LogD (pH = 7.4): 2.1977522
• Log P: 2.197753
• 摩尔折射率: 106.6578 cm^3
• 极化性: 35.793076 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.5
• LOG S: -2.87
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4