N-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 437961
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1(nc(cc1C)C)c1c(cc(cc1)F)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)CNC1COc2c(C1)cccc2)n1nc(cc1C)C
• InChI: InChI=1S/C21H22FN3O/c1-14-9-15(2)25(24-14)20-8-7-18(22)10-17(20)12-23-19-11-16-5-3-4-6-21(16)26-13-19/h3-10,19,23H,11-13H2,1-2H3
• InChIKey: DIBBALXIOANMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: 3,4-dihydro-2H-chromen-3-yl[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7679558
• LogD (pH = 7.4): 2.1938047
• Log P: 3.8347518
• 摩尔折射率: 101.1573 cm^3
• 极化性: 38.932632 Å^3
• 极化表面积: 39.08 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: 4.41
• LOG S: -4.67
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4