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

• ChemBase编号: 566528
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H23FN4O/c22-18-8-6-16(7-9-18)21-17(12-24-25-21)13-26(15-20-5-3-11-27-20)14-19-4-1-2-10-23-19/h1-2,4,6-10,12,20H,3,5,11,13-15H2,(H,24,25)
• InChIKey: PGTBCIYDAWTHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.501244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8556324
• LogD (pH = 7.4): 3.244624
• Log P: 3.401466
• 摩尔折射率: 103.4569 cm^3
• 极化性: 40.803333 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.97
• LOG S: -2.1
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7