N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2,2-trimethyloxan-4-amine

• ChemBase编号: 654521
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: n1(ncc(c1)CN(C1CC(OCC1)(C)C)C)c1cc(F)ccc1
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C18H24FN3O/c1-18(2)10-17(7-8-23-18)21(3)12-14-11-20-22(13-14)16-6-4-5-15(19)9-16/h4-6,9,11,13,17H,7-8,10,12H2,1-3H3
• InChIKey: DNRSPONCXFTKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2,2-trimethyloxan-4-amine
• IUPAC传统名: N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-N,2,2-trimethyloxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl){[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3282101
• LogD (pH = 7.4): 1.321375
• Log P: 2.8015008
• 摩尔折射率: 90.7113 cm^3
• 极化性: 35.114918 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.17
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4