(2,3-dihydro-1-benzofuran-5-ylmethyl)({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 580866
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1(c(c(cn1)C(NCc1cc2c(OCC2)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C21H22FN3O/c1-14(23-12-16-6-7-21-17(10-16)8-9-26-21)20-13-24-25(15(20)2)19-5-3-4-18(22)11-19/h3-7,10-11,13-14,23H,8-9,12H2,1-2H3
• InChIKey: GMLFBBRQACFALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl){1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1334783
• LogD (pH = 7.4): 2.784213
• Log P: 3.9829419
• 摩尔折射率: 101.838 cm^3
• 极化性: 39.00947 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.28
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5