N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 623101
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1[nH]c2c(c1CNC(=O)c1c3c(nc(c1)C)cc(cc3)F)CCC2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H17FN4O/c1-10-7-14(12-6-5-11(19)8-16(12)21-10)18(24)20-9-17-13-3-2-4-15(13)22-23-17/h5-8H,2-4,9H2,1H3,(H,20,24)(H,22,23)
• InChIKey: MZXRLIHBSYHRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7387495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.35985
• LogD (pH = 7.4): 2.36118
• Log P: 2.3611972
• 摩尔折射率: 89.4528 cm^3
• 极化性: 34.076527 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.97
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3