N-(butan-2-yl)-3-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 738459
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(C(=O)N(Cc2ccncc2)C(CC)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCC(N(C(=O)c1c[nH]nc1c1cccc(c1)F)Cc1ccncc1)C
• InChI: InChI=1S/C20H21FN4O/c1-3-14(2)25(13-15-7-9-22-10-8-15)20(26)18-12-23-24-19(18)16-5-4-6-17(21)11-16/h4-12,14H,3,13H2,1-2H3,(H,23,24)
• InChIKey: VBDWBRDRSKNRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)-1H-pyrazole-4-carboxamide
• 别名: N-(sec-butyl)-3-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.509066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4442813
• LogD (pH = 7.4): 3.551951
• Log P: 3.553906
• 摩尔折射率: 99.7449 cm^3
• 极化性: 38.47285 Å^3
• 极化表面积: 61.88 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: 3.66
• LOG S: -3.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6