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

• ChemBase编号: 631775
• 分子式: C19H21FN4
• 平均质量: 324.3952432
• 单一同位素质量: 324.17502491
• SMILES: c1(n(nc(c1)C)C)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cc(nn1C)C)Cc1ccncc1
• InChI: InChI=1S/C19H21FN4/c1-15-11-19(23(2)22-15)14-24(13-17-7-9-21-10-8-17)12-16-3-5-18(20)6-4-16/h3-11H,12-14H2,1-2H3
• InChIKey: YYLLLXCFSRGEFW-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](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-5-yl)-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.507419
• LogD (pH = 7.4): 2.6824498
• Log P: 2.7678497
• 摩尔折射率: 105.2578 cm^3
• 极化性: 35.638203 Å^3
• 极化表面积: 33.95 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: 2.44
• LOG S: -1.34
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6