N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 320113
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H22FN5O/c1-19(2,3)16-9-14(22-23-16)11-25(4)18(26)15-10-21-24-17(15)12-6-5-7-13(20)8-12/h5-10H,11H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: VFJPENPQYZSGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.542519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6301758
• LogD (pH = 7.4): 3.630447
• Log P: 3.6307647
• 摩尔折射率: 100.0692 cm^3
• 极化性: 37.94643 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5