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

• ChemBase编号: 613487
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(ncc(c1)C(=O)NCCCN1c2c(CCC1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H26N4O2/c1-29-22-12-5-4-11-21(22)27-17-19(16-25-27)23(28)24-13-7-15-26-14-6-9-18-8-2-3-10-20(18)26/h2-5,8,10-12,16-17H,6-7,9,13-15H2,1H3,(H,24,28)
• InChIKey: VRUDUDHOLYNJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3109865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1385841
• LogD (pH = 7.4): 3.4246924
• Log P: 3.429891
• 摩尔折射率: 116.1516 cm^3
• 极化性: 43.744267 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.76
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7