1,3-dimethyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 620403
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(n(nc(c1)C)C)C(=O)NCCOc1cc(CN(Cc2c3ncccc3ccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C26H29N5O2/c1-19-15-24(31(3)29-19)26(32)28-13-14-33-23-11-4-7-20(16-23)17-30(2)18-22-9-5-8-21-10-6-12-27-25(21)22/h4-12,15-16H,13-14,17-18H2,1-3H3,(H,28,32)
• InChIKey: OCBGJQQYHQVXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.427426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0033123167
• LogD (pH = 7.4): 1.7228497
• Log P: 2.9943676
• 摩尔折射率: 141.0343 cm^3
• 极化性: 50.72244 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.59
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9