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

• ChemBase编号: 744845
• 分子式: C16H18ClN5
• 平均质量: 315.80062
• 单一同位素质量: 315.12507328
• SMILES: n1(ncc(c1)CN(Cc1n[nH]c(c1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1cccc(c1)Cl)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C16H18ClN5/c1-12-6-15(20-19-12)11-21(2)9-13-8-18-22(10-13)16-5-3-4-14(17)7-16/h3-8,10H,9,11H2,1-2H3,(H,19,20)
• InChIKey: JVAARAOBSBXUNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0284665
• LogD (pH = 7.4): 2.8790255
• Log P: 2.914196
• 摩尔折射率: 90.6947 cm^3
• 极化性: 34.47773 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.97
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5