2-[2-(3-propyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

• ChemBase编号: 590839
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2[nH]nc(c2)CCC)C(CC(=O)O)c2c(CC1)cccc2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1CC(=O)O)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-2-5-13-10-15(20-19-13)18(24)21-9-8-12-6-3-4-7-14(12)16(21)11-17(22)23/h3-4,6-7,10,16H,2,5,8-9,11H2,1H3,(H,19,20)(H,22,23)
• InChIKey: DTUPVDXNTVJUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-propyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
• IUPAC传统名: [2-(5-propyl-2H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• 别名: {2-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9402251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73681307
• LogD (pH = 7.4): -0.8871014
• Log P: 2.3110228
• 摩尔折射率: 90.6905 cm^3
• 极化性: 34.023674 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.69
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5