(oxolan-2-ylmethyl)({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 337679
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nccc1)Cc1ccc(CN(Cc2ncccc2)CC2OCCC2)cc1
• Canonical SMILES: C1COC(C1)CN(Cc1ccccn1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H26N4O/c1-2-11-23-21(5-1)17-25(18-22-6-3-14-27-22)15-19-7-9-20(10-8-19)16-26-13-4-12-24-26/h1-2,4-5,7-13,22H,3,6,14-18H2
• InChIKey: OOOQVAFYIYZBNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: (oxolan-2-ylmethyl)({[4-(pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-2-ylmethyl)amine
• 别名: 1-[4-(1H-pyrazol-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4589984
• LogD (pH = 7.4): 2.8940105
• Log P: 3.0738373
• 摩尔折射率: 118.3049 cm^3
• 极化性: 41.572365 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.27
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8