1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 433680
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-6-4-5-7-14(12)17(22)8-9-20(11-17)16(21)15-10-13(2)19(3)18-15/h4-7,10,22H,8-9,11H2,1-3H3
• InChIKey: XZRJMBNFJYCNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(1,5-dimethylpyrazole-3-carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-(2-methylphenyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.659679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.704269
• LogD (pH = 7.4): 1.7042727
• Log P: 1.704273
• 摩尔折射率: 97.0132 cm^3
• 极化性: 32.118156 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.78
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2