1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole

• ChemBase编号: 410966
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c2nnn(c2)Cc2cc(n[nH]2)C(C)(C)C)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1nnn(c1)Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H23N7/c1-6-7-23-10-14(12(2)21-23)15-11-24(22-19-15)9-13-8-16(20-18-13)17(3,4)5/h6,8,10-11H,1,7,9H2,2-5H3,(H,18,20)
• InChIKey: DHSMACCRBUYCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazole
• 别名: 4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.48557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2221913
• LogD (pH = 7.4): 3.223336
• Log P: 3.2233505
• 摩尔折射率: 117.2116 cm^3
• 极化性: 36.521603 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.6
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6