{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}amine

• ChemBase编号: 655087
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1oc(c2[nH]ncc2)cc1)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccc(cc1)F)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C19H18FN5O/c1-25(12-16-6-7-18(26-16)17-8-9-21-23-17)11-14-10-22-24-19(14)13-2-4-15(20)5-3-13/h2-10H,11-12H2,1H3,(H,21,23)(H,22,24)
• InChIKey: AEHHYMSNYGSKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}amine
• IUPAC传统名: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl){[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 10.206304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.007906442
• LogD (pH = 7.4): 1.7602153
• Log P: 2.5048864
• 摩尔折射率: 99.1003 cm^3
• 极化性: 38.992596 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.67
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6