N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 758231
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)CCc1n(cnn1)C)C
• Canonical SMILES: CN(C(=O)CCc1nncn1C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN6O/c1-23(16(25)8-7-15-21-20-11-24(15)2)10-13-9-19-22-17(13)12-3-5-14(18)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,22)
• InChIKey: JIEOMIDTAIVTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.08
• 极化表面积: 79.7 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.496816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9104765
• LogD (pH = 7.4): 0.91076815
• Log P: 0.9107719
• 摩尔折射率: 94.3559 cm^3
• 极化性: 35.452568 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6