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

• ChemBase编号: 550675
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1(nccc1)c1ccc(CN(CC2COCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)n1cccn1)CC1COCC1
• InChI: InChI=1S/C16H21N3O/c1-18(12-15-7-10-20-13-15)11-14-3-5-16(6-4-14)19-9-2-8-17-19/h2-6,8-9,15H,7,10-13H2,1H3
• InChIKey: ZSXUAEVGAWQARN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3742658
• LogD (pH = 7.4): -0.11561555
• Log P: 2.019236
• 摩尔折射率: 81.5561 cm^3
• 极化性: 31.800978 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: 1.88
• LOG S: -1.78
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5