[(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 360339
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1(n(nc(c1)C)C)CN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cc(nn1C)C)CC1CCCO1
• InChI: InChI=1S/C18H24FN3O/c1-14-10-17(21(2)20-14)12-22(13-18-4-3-9-23-18)11-15-5-7-16(19)8-6-15/h5-8,10,18H,3-4,9,11-13H2,1-2H3
• InChIKey: DYTWYYMKXUMCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-5-yl)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0380791
• LogD (pH = 7.4): 2.490426
• Log P: 2.679638
• 摩尔折射率: 101.0568 cm^3
• 极化性: 34.28102 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 2.9
• LOG S: -2.99
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6