5-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 855340
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2n[nH]c(c2)C(C)(C)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H24N6/c1-10-16-14(20-17-10)12-6-5-7-21(12)9-11-8-13(19-18-11)15(2,3)4/h8,12H,5-7,9H2,1-4H3,(H,18,19)(H,16,17,20)
• InChIKey: JTOBBDHEIWQJMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 85.0211 cm^3
• 极化性: 31.706333 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.358317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2404275
• LogD (pH = 7.4): 2.4070973
• Log P: 2.4546006

Provided by Chembridge

• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.11