{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)(oxolan-3-ylmethyl)amine

• ChemBase编号: 723447
• 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(CN(CC2COCC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)n1nc(cc1C)C)CC1COCC1
• InChI: InChI=1S/C18H25N3O/c1-14-9-15(2)21(19-14)18-6-4-5-16(10-18)11-20(3)12-17-7-8-22-13-17/h4-6,9-10,17H,7-8,11-13H2,1-3H3
• InChIKey: VTFMBCXYELPPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)(oxolan-3-ylmethyl)amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)(oxolan-3-ylmethyl)amine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-N-(tetrahydrofuran-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0793278
• LogD (pH = 7.4): 0.03846481
• 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: 2.8
• LOG S: -2.77
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5