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

• ChemBase编号: 532838
• 分子式: C19H20ClFN4
• 平均质量: 358.8403032
• 单一同位素质量: 358.13605256
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1c(C)nn(c1Cl)C)Cc1ccncc1
• InChI: InChI=1S/C19H20ClFN4/c1-14-18(19(20)24(2)23-14)13-25(12-16-7-9-22-10-8-16)11-15-3-5-17(21)6-4-15/h3-10H,11-13H2,1-2H3
• InChIKey: IOHFAQDGTKHOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-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): 2.3419344
• LogD (pH = 7.4): 3.1369674
• Log P: 3.166904
• 摩尔折射率: 110.1862 cm^3
• 极化性: 37.55186 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: 3.32
• LOG S: -2.35
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6