3-(3-fluorophenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 831237
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c1(C(=O)N(Cc2n(cnn2)C(C)C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H19FN6O/c1-11(2)24-10-20-21-15(24)9-23(3)17(25)14-8-19-22-16(14)12-5-4-6-13(18)7-12/h4-8,10-11H,9H2,1-3H3,(H,19,22)
• InChIKey: HWKLKSAZJLVLGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.533912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4668378
• LogD (pH = 7.4): 1.4666585
• Log P: 1.4669768
• 摩尔折射率: 94.7725 cm^3
• 极化性: 35.25367 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.36
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5