N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 532874
• 分子式: C18H14F2N4O
• 平均质量: 340.3267664
• 单一同位素质量: 340.11356753
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2cc(n[nH]2)c2ccncc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1[nH]nc(c1)c1ccncc1)F
• InChI: InChI=1S/C18H14F2N4O/c19-12-1-2-14(20)13(9-12)18(5-6-18)22-17(25)16-10-15(23-24-16)11-3-7-21-8-4-11/h1-4,7-10H,5-6H2,(H,22,25)(H,23,24)
• InChIKey: CAWTWBAKZQZLPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.327549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4773905
• LogD (pH = 7.4): 2.4812713
• Log P: 2.4863608
• 摩尔折射率: 88.3515 cm^3
• 极化性: 33.759903 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.63
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4