N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 488185
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)c2NCCCc2ccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C17H22N4O/c1-11(9-14-10-12(2)20-21-14)19-17(22)15-7-3-5-13-6-4-8-18-16(13)15/h3,5,7,10-11,18H,4,6,8-9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: SNLRGFRGCOYAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.804928
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.208551
• LogD (pH = 7.4): 2.2113252
• Log P: 2.2113607
• 摩尔折射率: 90.1907 cm^3
• 极化性: 32.705105 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 2.97
• LOG S: -3.91
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4