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

• ChemBase编号: 638796
• 分子式: C17H20N8
• 平均质量: 336.3943
• 单一同位素质量: 336.18109268
• SMILES: n1n(cc(n1)C1CC1)C1CCN(c2cc(n3nccc3)ncn2)CC1
• Canonical SMILES: c1nc(cc(n1)n1cccn1)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C17H20N8/c1-6-20-24(7-1)17-10-16(18-12-19-17)23-8-4-14(5-9-23)25-11-15(21-22-25)13-2-3-13/h1,6-7,10-14H,2-5,8-9H2
• InChIKey: AZGPHQYBWMRSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(pyrazol-1-yl)pyrimidine
• 别名: 4-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(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): 1.8511782
• LogD (pH = 7.4): 2.193757
• Log P: 2.200546
• 摩尔折射率: 106.9117 cm^3
• 极化性: 34.75214 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: 1.62
• LOG S: -3.04
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4