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

• ChemBase编号: 328490
• 分子式: C23H26N6
• 平均质量: 386.49274
• 单一同位素质量: 386.22189486
• SMILES: c12n(ncc1CN1CCC(c3c(cn[nH]3)c3ccccc3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H26N6/c1-16-12-17(2)29-23(26-16)20(13-25-29)15-28-10-8-19(9-11-28)22-21(14-24-27-22)18-6-4-3-5-7-18/h3-7,12-14,19H,8-11,15H2,1-2H3,(H,24,27)
• InChIKey: AEQQWXUJZACKJH-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-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 5,7-dimethyl-3-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.457148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2776269
• LogD (pH = 7.4): 2.049821
• Log P: 2.9899468
• 摩尔折射率: 127.6212 cm^3
• 极化性: 45.060696 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: 2.91
• LOG S: -3.5
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4