[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 758308
• 分子式: C18H21ClFN5
• 平均质量: 361.8442432
• 单一同位素质量: 361.1469516
• SMILES: c1(c(n(nc1C)C)Cl)CNC(c1c(n(nc1)c1cc(F)ccc1)C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C18H21ClFN5/c1-11(21-9-17-12(2)23-24(4)18(17)19)16-10-22-25(13(16)3)15-7-5-6-14(20)8-15/h5-8,10-11,21H,9H2,1-4H3
• InChIKey: UPVNJBMJOJVTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9340846
• LogD (pH = 7.4): 2.585444
• Log P: 2.97901
• 摩尔折射率: 110.366 cm^3
• 极化性: 37.705036 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.41
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5