5-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,4-triazol-3-amine

• ChemBase编号: 576089
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c1(c2nc(n[nH]2)N)nc(nn1c1cc(c(cc1)C)C)C1CC1
• Canonical SMILES: Nc1n[nH]c(n1)c1nc(nn1c1ccc(c(c1)C)C)C1CC1
• InChI: InChI=1S/C15H17N7/c1-8-3-6-11(7-9(8)2)22-14(13-18-15(16)20-19-13)17-12(21-22)10-4-5-10/h3,6-7,10H,4-5H2,1-2H3,(H3,16,18,19,20)
• InChIKey: VDLCMMCFNAAPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,4-triazol-3-amine
• IUPAC传统名: 5-[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-1H-1,2,4-triazol-3-amine
• 别名: 5'-cyclopropyl-2'-(3,4-dimethylphenyl)-2H,2'H-3,3'-bi-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.346966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4648218
• LogD (pH = 7.4): 3.4643624
• Log P: 3.4648392
• 摩尔折射率: 108.2747 cm^3
• 极化性: 31.433401 Å^3
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.04
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 3