N-cyclopropyl-6-methoxy-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 749920
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C1CC1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H26N4O3/c1-12-18(13(2)24(3)23-12)11-25(14-5-6-14)21(27)17-10-20(26)22-19-8-7-15(28-4)9-16(17)19/h7-9,14,17H,5-6,10-11H2,1-4H3,(H,22,26)
• InChIKey: FDHMSKGIMZOGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-methoxy-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-6-methoxy-2-oxo-N-[(trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-cyclopropyl-6-methoxy-2-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1688595
• LogD (pH = 7.4): 1.1709046
• Log P: 1.1709309
• 摩尔折射率: 118.973 cm^3
• 极化性: 40.22677 Å^3
• 极化表面积: 76.46 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: 1.0
• LOG S: -2.84
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5