3-(4-methoxyphenyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 458535
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-28-18-10-8-16(9-11-18)19-15-20(25-24-19)22(27)23-12-14-26-13-4-6-17-5-2-3-7-21(17)26/h2-3,5,7-11,15H,4,6,12-14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: OGFHCATXWFMVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.459284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4945195
• LogD (pH = 7.4): 3.5370722
• Log P: 3.5413737
• 摩尔折射率: 111.2536 cm^3
• 极化性: 42.582737 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.19
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6