4-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 719046
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(c2cc(n3ncc(c3)C)ncn2)CC1
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C19H26N8/c1-14-10-22-27(11-14)18-9-17(20-13-21-18)25-7-5-15(6-8-25)26-12-16(23-24-26)19(2,3)4/h9-13,15H,5-8H2,1-4H3
• InChIKey: LIUYXNHSJUGONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(4-methylpyrazol-1-yl)pyrimidine
• 别名: 4-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.335831
• LogD (pH = 7.4): 3.725458
• Log P: 3.7337077
• 摩尔折射率: 118.2561 cm^3
• 极化性: 39.070248 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.24
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4