1-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 607556
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(CC2)COC)ccc1
• Canonical SMILES: COCC1CCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H25N3O/c1-14-9-15(2)21(19-14)18-6-4-5-16(10-18)11-20-8-7-17(12-20)13-22-3/h4-6,9-10,17H,7-8,11-13H2,1-3H3
• InChIKey: OQGHDKBGXZBTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-3,5-dimethylpyrazole
• 别名: 1-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0195793
• LogD (pH = 7.4): 0.31290343
• Log P: 2.3501675
• 摩尔折射率: 91.2973 cm^3
• 极化性: 35.329197 Å^3
• 极化表面积: 30.29 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: 2.43
• LOG S: -2.45
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5