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

• ChemBase编号: 349350
• 分子式: C14H12ClF2N3O
• 平均质量: 311.7143864
• 单一同位素质量: 311.06369614
• SMILES: c1(c(c(n[nH]1)C)Cl)C(=O)NC1(c2c(ccc(c2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1[nH]nc(c1Cl)C)F
• InChI: InChI=1S/C14H12ClF2N3O/c1-7-11(15)12(20-19-7)13(21)18-14(4-5-14)9-6-8(16)2-3-10(9)17/h2-3,6H,4-5H2,1H3,(H,18,21)(H,19,20)
• InChIKey: GJFVTANCJPXXRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.33816
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4057264
• LogD (pH = 7.4): 2.36025
• Log P: 2.4063723
• 摩尔折射率: 75.1405 cm^3
• 极化性: 27.581654 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.81
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3