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

• ChemBase编号: 579293
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1c2NCCCc2ccc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1cccc2c1NCCC2)C)CC
• InChI: InChI=1S/C19H26N4O/c1-4-15(5-2)23-17(12-13(3)22-23)21-19(24)16-10-6-8-14-9-7-11-20-18(14)16/h6,8,10,12,15,20H,4-5,7,9,11H2,1-3H3,(H,21,24)
• InChIKey: DDEZLVGPYZDWRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3124275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.138013
• LogD (pH = 7.4): 4.1392984
• Log P: 4.139315
• 摩尔折射率: 110.6595 cm^3
• 极化性: 36.491837 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.76
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5