N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-ethyl-N,2-dimethylquinoline-4-carboxamide

• ChemBase编号: 737782
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C21H24N4O/c1-4-14-5-8-19-17(10-14)18(9-13(2)22-19)21(26)25(3)12-16-11-20(24-23-16)15-6-7-15/h5,8-11,15H,4,6-7,12H2,1-3H3,(H,23,24)
• InChIKey: TVKNXUSMWHVBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-ethyl-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-ethyl-N,2-dimethylquinoline-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-ethyl-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.06792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2466557
• LogD (pH = 7.4): 3.2516487
• Log P: 3.2517128
• 摩尔折射率: 103.2057 cm^3
• 极化性: 39.957104 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5