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

• ChemBase编号: 644356
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(c2cc(n3ncc(c3)C)ncn2)CC1
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C20H26N8/c1-15-11-23-28(12-15)20-10-19(21-14-22-20)26-8-6-17(7-9-26)27-13-18(24-25-27)16-4-2-3-5-16/h10-14,16-17H,2-9H2,1H3
• InChIKey: JJGBUYWNEHGOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-cyclopentyl-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-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(4-methylpyrazol-1-yl)pyrimidine
• 别名: 4-[4-(4-cyclopentyl-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): 3.2052276
• LogD (pH = 7.4): 3.594855
• Log P: 3.6031046
• 摩尔折射率: 121.1549 cm^3
• 极化性: 40.18548 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: 3.01
• LOG S: -4.53
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4