2-{2-[4-(1H-pyrazol-3-yl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid

• ChemBase编号: 578913
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: N1(C(CC(=O)O)c2c(CC1)cccc2)C(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: OC(=O)CC1N(CCc2c1cccc2)C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C21H19N3O3/c25-20(26)13-19-17-4-2-1-3-14(17)10-12-24(19)21(27)16-7-5-15(6-8-16)18-9-11-22-23-18/h1-9,11,19H,10,12-13H2,(H,22,23)(H,25,26)
• InChIKey: SJMMKYVQNLNXHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2988925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9192935
• LogD (pH = 7.4): 0.18181928
• Log P: 3.1476226
• 摩尔折射率: 101.7578 cm^3
• 极化性: 39.4913 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.34
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4