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

• ChemBase编号: 437556
• 分子式: C18H22ClN5
• 平均质量: 343.85378
• 单一同位素质量: 343.15637341
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1cccc(c1)n1cccn1)C)Cl)C
• InChI: InChI=1S/C18H22ClN5/c1-4-17-16(18(19)23(3)21-17)13-22(2)12-14-7-5-8-15(11-14)24-10-6-9-20-24/h5-11H,4,12-13H2,1-3H3
• InChIKey: LEHSYCVVVXTFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.76
• 极化表面积: 38.88 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7091118
• LogD (pH = 7.4): 3.1310966
• Log P: 3.3037555
• 摩尔折射率: 110.5027 cm^3
• 极化性: 38.11799 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6