N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 513775
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)CCn1ncnc1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)CCn1cncn1
• InChI: InChI=1S/C16H17FN6O/c1-12-8-19-23(9-13-3-2-4-14(17)7-13)16(12)21-15(24)5-6-22-11-18-10-20-22/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,21,24)
• InChIKey: VDLDEMDEKNCMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.072499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.761328
• LogD (pH = 7.4): 1.7616278
• Log P: 1.7616317
• 摩尔折射率: 111.2237 cm^3
• 极化性: 32.22708 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.0
• LOG S: -2.45
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6