N-cyclopropyl-7-fluoro-2-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 750145
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c2c(nc(c1)C)cc(cc2)F)C1CC1
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H23FN4O/c1-12-9-18(17-8-5-15(22)10-20(17)23-12)21(27)26(16-6-7-16)11-19-13(2)24-25(4)14(19)3/h5,8-10,16H,6-7,11H2,1-4H3
• InChIKey: TXSYMYVRJFTUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-7-fluoro-2-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-7-fluoro-2-methyl-N-[(trimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
• 别名: N-cyclopropyl-7-fluoro-2-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.648615
• LogD (pH = 7.4): 2.6517541
• Log P: 2.6517942
• 摩尔折射率: 114.1274 cm^3
• 极化性: 39.512592 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.18
• LOG S: -3.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4