{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)(prop-2-en-1-yl)amine

• ChemBase编号: 325648
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1ccco1
• InChI: InChI=1S/C18H18FN3O/c1-2-9-22(13-17-4-3-10-23-17)12-15-11-20-21-18(15)14-5-7-16(19)8-6-14/h2-8,10-11H,1,9,12-13H2,(H,20,21)
• InChIKey: NAAXSDWXYJFGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)(prop-2-en-1-yl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)prop-2-en-1-ylamine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(2-furylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 14.501142
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8199884
• LogD (pH = 7.4): 3.4957652
• Log P: 3.9105737
• 摩尔折射率: 89.4349 cm^3
• 极化性: 34.67853 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.69
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 7