3-methyl-4-(1-methyl-1H-pyrazol-5-yl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase编号: 623377
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c1(c(n(nc1C)c1ccccc1)N)c1n(ncc1)C
• Canonical SMILES: Cc1nn(c(c1c1ccnn1C)N)c1ccccc1
• InChI: InChI=1S/C14H15N5/c1-10-13(12-8-9-16-18(12)2)14(15)19(17-10)11-6-4-3-5-7-11/h3-9H,15H2,1-2H3
• InChIKey: LUBGSPNHGJRUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-methyl-1H-pyrazol-5-yl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC传统名: 5-methyl-4-(2-methylpyrazol-3-yl)-2-phenylpyrazol-3-amine
• 别名: 2,3'-dimethyl-1'-phenyl-1'H,2H-3,4'-bipyrazol-5'-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4415884
• LogD (pH = 7.4): 1.4458318
• Log P: 1.4458861
• 摩尔折射率: 86.882 cm^3
• 极化性: 29.853748 Å^3
• 极化表面积: 61.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.77
• 极化表面积: 61.66 Å^2
• 可自由旋转的化学键: 2