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

• ChemBase编号: 776130
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(c(c1)CN(Cc1ccncc1)CC1CCCO1)n1cccn1
• InChI: InChI=1S/C22H26N4O/c1-18-5-6-22(26-12-3-9-24-26)20(14-18)16-25(17-21-4-2-13-27-21)15-19-7-10-23-11-8-19/h3,5-12,14,21H,2,4,13,15-17H2,1H3
• InChIKey: NWWNJAMGCKTWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-N-(pyridin-4-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): 0.81569827
• LogD (pH = 7.4): 2.5909028
• Log P: 3.4392722
• 摩尔折射率: 108.714 cm^3
• 极化性: 42.264942 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.95
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7