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

• ChemBase编号: 529144
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nccc1)c1cc(c(CN(Cc2ncccc2)CC2OCCC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN(Cc1ccccn1)CC1CCCO1)n1cccn1
• InChI: InChI=1S/C22H26N4O/c1-18-14-21(26-12-5-11-24-26)9-8-19(18)15-25(17-22-7-4-13-27-22)16-20-6-2-3-10-23-20/h2-3,5-6,8-12,14,22H,4,7,13,15-17H2,1H3
• InChIKey: CDTWIGARKBJHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[2-methyl-4-(1H-pyrazol-1-yl)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): 1.7762458
• LogD (pH = 7.4): 3.2905195
• Log P: 3.520744
• 摩尔折射率: 108.1918 cm^3
• 极化性: 42.266605 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