2-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 315999
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15-10-16(2)25(23-15)12-17-6-5-8-18(11-17)22(27)24-13-19-7-3-4-9-20(19)21(26)14-24/h3-11,21,26H,12-14H2,1-2H3
• InChIKey: GZPUTJQDDRICSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

Provided by Chembridge

• LOG S: -4.18
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.43

JChem

• 摩尔折射率: 117.3167 cm^3
• 极化性: 39.84286 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.03404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5971003
• LogD (pH = 7.4): 2.5998333
• Log P: 2.5998683