methyl(oxan-2-ylmethyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 612740
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1(nccc1)c1cc(CN(CC2OCCCC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)n1cccn1)CC1CCCCO1
• InChI: InChI=1S/C17H23N3O/c1-19(14-17-8-2-3-11-21-17)13-15-6-4-7-16(12-15)20-10-5-9-18-20/h4-7,9-10,12,17H,2-3,8,11,13-14H2,1H3
• InChIKey: VMMYSXSKVOPLCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxan-2-ylmethyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl(oxan-2-ylmethyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24682851
• LogD (pH = 7.4): 1.4151317
• Log P: 2.8636189
• 摩尔折射率: 85.8181 cm^3
• 极化性: 33.646847 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: 2.5
• LOG S: -2.41
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5