1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 748112
• 分子式: C18H16FN7
• 平均质量: 349.3649432
• 单一同位素质量: 349.14512177
• SMILES: c1(nnn(c1)Cc1n[nH]c(c1)C1CC1)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnn(c1)Cc1n[nH]c(c1)C1CC1)n1cccn1
• InChI: InChI=1S/C18H16FN7/c19-13-4-5-18(26-7-1-6-20-26)15(8-13)17-11-25(24-23-17)10-14-9-16(22-21-14)12-2-3-12/h1,4-9,11-12H,2-3,10H2,(H,21,22)
• InChIKey: VFCGPMNDHXAPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1,2,3-triazole
• 别名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.769351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0147026
• LogD (pH = 7.4): 3.0152783
• Log P: 3.0152857
• 摩尔折射率: 106.7816 cm^3
• 极化性: 36.824623 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.81
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5