2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-7-fluoro-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 630758
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2Cc3c(CC2)ccc(c3)F)cc1
• Canonical SMILES: Fc1ccc2c(c1)CN(CC2)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H22FN3O/c1-15-11-16(2)26(24-15)13-17-3-5-19(6-4-17)22(27)25-10-9-18-7-8-21(23)12-20(18)14-25/h3-8,11-12H,9-10,13-14H2,1-2H3
• InChIKey: PYHFXQYRZKCOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-7-fluoro-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-7-fluoro-3,4-dihydro-1H-isoquinoline
• 别名: 2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-7-fluoro-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6587985
• LogD (pH = 7.4): 3.6615314
• Log P: 3.6615665
• 摩尔折射率: 116.3256 cm^3
• 极化性: 38.880516 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.29
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3