{[3-(cyclopentyloxy)phenyl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 690172
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(cn(nc1)C)CN(Cc1cc(OC2CCCC2)ccc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C18H25N3O/c1-20(13-16-11-19-21(2)14-16)12-15-6-5-9-18(10-15)22-17-7-3-4-8-17/h5-6,9-11,14,17H,3-4,7-8,12-13H2,1-2H3
• InChIKey: ZAEDNRSXGGDOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(cyclopentyloxy)phenyl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(cyclopentyloxy)phenyl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(cyclopentyloxy)phenyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0738374
• LogD (pH = 7.4): 2.781772
• Log P: 3.2640064
• 摩尔折射率: 100.9931 cm^3
• 极化性: 34.700027 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.12
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6