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

• ChemBase编号: 422893
• 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)c1cc(n2nccc2)ccc1
• Canonical SMILES: OC(=O)CC1N(CCc2c1cccc2)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H19N3O3/c25-20(26)14-19-18-8-2-1-5-15(18)9-12-23(19)21(27)16-6-3-7-17(13-16)24-11-4-10-22-24/h1-8,10-11,13,19H,9,12,14H2,(H,25,26)
• InChIKey: SMYQVXXJYBLANV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1268473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5063627
• LogD (pH = 7.4): -0.1867705
• Log P: 2.8961816
• 摩尔折射率: 101.6679 cm^3
• 极化性: 38.81488 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.77
• LOG S: -3.35
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4