N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 687549
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)c1n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C18H20FN5O/c1-3-9-23-16(7-8-20-23)18(25)22-17-13(2)11-21-24(17)12-14-5-4-6-15(19)10-14/h4-8,10-11H,3,9,12H2,1-2H3,(H,22,25)
• InChIKey: HYCWSRDQGWLOFX-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}-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-propylpyrazole-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.899432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.190006
• LogD (pH = 7.4): 3.1900687
• Log P: 3.1900697
• 摩尔折射率: 117.6719 cm^3
• 极化性: 34.813858 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.54
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6