{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 494022
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1(ncc(c1)CN(Cc1ccncc1)CC1OCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H23FN4O/c22-19-3-1-4-20(11-19)26-15-18(12-24-26)14-25(16-21-5-2-10-27-21)13-17-6-8-23-9-7-17/h1,3-4,6-9,11-12,15,21H,2,5,10,13-14,16H2
• InChIKey: MPKBFTAOAQGRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(3-fluorophenyl)pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[1-(3-fluorophenyl)-1H-pyrazol-4-yl]-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): 1.28773
• LogD (pH = 7.4): 2.8231523
• Log P: 3.0685527
• 摩尔折射率: 103.8892 cm^3
• 极化性: 40.12443 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: 2.42
• LOG S: -1.63
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7