3-(1-methyl-1H-pyrazol-4-yl)-1-(3-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 741305
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1nc(cn1CC1CN(C(=O)CCc2cn(nc2)C)CCC1)c1cnccc1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCC(C1)Cn1nnc(c1)c1cccnc1
• InChI: InChI=1S/C20H25N7O/c1-25-12-16(10-22-25)6-7-20(28)26-9-3-4-17(13-26)14-27-15-19(23-24-27)18-5-2-8-21-11-18/h2,5,8,10-12,15,17H,3-4,6-7,9,13-14H2,1H3
• InChIKey: KMPPERHJAMRZSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-(3-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-(3-{[4-(pyridin-3-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• 别名: 3-[1-({1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2837776
• LogD (pH = 7.4): 1.2980738
• Log P: 1.2982597
• 摩尔折射率: 128.5935 cm^3
• 极化性: 41.53313 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.34
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 8