methyl[(5-methyl-1H-pyrazol-3-yl)methyl][(3-phenyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 506057
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1c(cc([nH]1)CN(Cc1n[nH]c(c1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1[nH]nc(c1)c1ccccc1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C16H19N5/c1-12-8-14(18-17-12)10-21(2)11-15-9-16(20-19-15)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: OATULXHJMCZFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl][(3-phenyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl][(5-phenyl-2H-pyrazol-3-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.967691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6889627
• LogD (pH = 7.4): 2.4539967
• Log P: 2.4815936
• 摩尔折射率: 85.8573 cm^3
• 极化性: 33.33361 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 2.31
• LOG S: -3.26
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5