N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 748406
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H19FN4O/c1-18(2,3)15-9-12(22-23-15)10-20-17(24)14-8-7-11-5-4-6-13(19)16(11)21-14/h4-9H,10H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: OTAGHXYPIZOAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.863116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3088384
• LogD (pH = 7.4): 3.3089538
• Log P: 3.3089554
• 摩尔折射率: 90.12 cm^3
• 极化性: 34.964024 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: 3.71
• LOG S: -4.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4