4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine

• ChemBase编号: 708058
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c12c(cnn1cc(cn2)CN1CCC(c2n(cnn2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H23N7/c1-26-15-23-25-20(26)18-7-9-27(10-8-18)13-16-11-22-21-19(12-24-28(21)14-16)17-5-3-2-4-6-17/h2-6,11-12,14-15,18H,7-10,13H2,1H3
• InChIKey: XJOKTWYOFPEBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine
• 别名: 6-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6816635
• LogD (pH = 7.4): 1.0821099
• Log P: 1.779116
• 摩尔折射率: 121.7571 cm^3
• 极化性: 42.404053 Å^3
• 极化表面积: 64.14 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: 0.5
• LOG S: -1.34
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 4