[(4-fluorophenyl)methyl]({[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 482196
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(c(n(nc1)CC=C)C)CN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: C=CCn1ncc(c1C)CN(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C20H26FN3O/c1-3-10-24-16(2)18(12-22-24)14-23(15-20-5-4-11-25-20)13-17-6-8-19(21)9-7-17/h3,6-9,12,20H,1,4-5,10-11,13-15H2,2H3
• InChIKey: CQBLWBAYIARHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl]({[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-allyl-5-methyl-1H-pyrazol-4-yl)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4617314
• LogD (pH = 7.4): 3.1398895
• Log P: 3.559078
• 摩尔折射率: 110.9002 cm^3
• 极化性: 37.798634 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.79
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8