7-fluoro-1-methyl-2-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 526710
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(C(=O)N2C(c3c(CC2)ccc(c3)F)C)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCc2c(C1C)cc(cc2)F)C)C
• InChI: InChI=1S/C19H24FN3O/c1-12(2)9-16-11-18(22(4)21-16)19(24)23-8-7-14-5-6-15(20)10-17(14)13(23)3/h5-6,10-13H,7-9H2,1-4H3
• InChIKey: CWAZKMHLUBAVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-methyl-2-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-fluoro-1-methyl-2-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 7-fluoro-2-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-methyl-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): 3.506148
• LogD (pH = 7.4): 3.5062308
• Log P: 3.5062318
• 摩尔折射率: 104.6361 cm^3
• 极化性: 34.911022 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: 2.49
• LOG S: -3.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3