5-(3-chlorophenyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 567127
• 分子式: C20H17ClN6
• 平均质量: 376.84218
• 单一同位素质量: 376.12032225
• SMILES: n1(ncc(c1)CCNc1nc(c2cc(Cl)ccc2)cnn1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H17ClN6/c21-17-6-4-5-16(11-17)19-13-23-26-20(25-19)22-10-9-15-12-24-27(14-15)18-7-2-1-3-8-18/h1-8,11-14H,9-10H2,(H,22,25,26)
• InChIKey: NLLSBTDOGOMXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-chlorophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(3-chlorophenyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.761952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.957442
• LogD (pH = 7.4): 3.9576006
• Log P: 3.9576027
• 摩尔折射率: 110.0237 cm^3
• 极化性: 41.898476 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.58
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6