{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 439578
• 分子式: C26H27FN4O2
• 平均质量: 446.5165832
• 单一同位素质量: 446.21180434
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CN(Cc1ccccn1)CC1CCCO1)c1cccc(c1)F
• InChI: InChI=1S/C26H27FN4O2/c1-19-10-11-25(33-19)26-20(16-31(29-26)23-8-4-6-21(27)14-23)15-30(18-24-9-5-13-32-24)17-22-7-2-3-12-28-22/h2-4,6-8,10-12,14,16,24H,5,9,13,15,17-18H2,1H3
• InChIKey: VKDYGLUJVDZHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9847748
• LogD (pH = 7.4): 4.311797
• Log P: 4.4429083
• 摩尔折射率: 125.6718 cm^3
• 极化性: 49.72145 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.67
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 8