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

• ChemBase编号: 426834
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1n(cc(n1)C1CC1)C1CCN(c2cc(n3ncc(c3)C)ncn2)CC1
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C18H22N8/c1-13-9-21-26(10-13)18-8-17(19-12-20-18)24-6-4-15(5-7-24)25-11-16(22-23-25)14-2-3-14/h8-12,14-15H,2-7H2,1H3
• InChIKey: LRZUNAHTSBVUHG-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-(4-methyl-1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(4-methylpyrazol-1-yl)pyrimidine
• 别名: 4-[4-(4-cyclopropyl-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): 2.31609
• LogD (pH = 7.4): 2.7057176
• Log P: 2.7139673
• 摩尔折射率: 111.9529 cm^3
• 极化性: 36.512043 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: 1.89
• LOG S: -3.37
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4