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

• ChemBase编号: 678710
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: n1(nc(cc1C)C)CC(NCC1(c2cc(F)ccc2)CCOCC1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C20H28FN3O/c1-15-11-17(3)24(23-15)13-16(2)22-14-20(7-9-25-10-8-20)18-5-4-6-19(21)12-18/h4-6,11-12,16,22H,7-10,13-14H2,1-3H3
• InChIKey: JFPFENCUSIZSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({[4-(3-fluorophenyl)oxan-4-yl]methyl})amine
• IUPAC传统名: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]({[4-(3-fluorophenyl)oxan-4-yl]methyl})amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36365995
• LogD (pH = 7.4): 0.2884338
• Log P: 2.8605025
• 摩尔折射率: 109.8488 cm^3
• 极化性: 37.809654 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.04
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6