1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 500494
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c12n(ncc1CN1CCC(c3cc(n[nH]3)C(C)C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H28N6/c1-13(2)18-10-19(24-23-18)16-5-7-25(8-6-16)12-17-11-21-26-15(4)9-14(3)22-20(17)26/h9-11,13,16H,5-8,12H2,1-4H3,(H,23,24)
• InChIKey: BRDYUSKOGIRRGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(5-isopropyl-2H-pyrazol-3-yl)piperidine
• 别名: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.0339365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18982394
• LogD (pH = 7.4): 1.960714
• Log P: 2.7176137
• 摩尔折射率: 116.2779 cm^3
• 极化性: 39.523117 Å^3
• 极化表面积: 62.11 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.72
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4