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

• ChemBase编号: 610615
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: n1n(cc(n1)CCC)C1CCN(c2cc(n3ncc(c3)C)ncn2)CC1
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C18H24N8/c1-3-4-15-12-25(23-22-15)16-5-7-24(8-6-16)17-9-18(20-13-19-17)26-11-14(2)10-21-26/h9-13,16H,3-8H2,1-2H3
• InChIKey: GQHAHSAPIUQAJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.681398
• LogD (pH = 7.4): 3.0710258
• Log P: 3.0792756
• 摩尔折射率: 113.7816 cm^3
• 极化性: 37.233757 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.91
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5