6-(2-hydroxyethyl)-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 690039
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c12c(C(=O)Nc3n(ncc3C)Cc3cc(ccc3)C)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)Nc1c(C)cnn1Cc1cccc(c1)C
• InChI: InChI=1S/C21H22N6O2/c1-14-4-3-5-16(8-14)12-26-19(15(2)9-23-26)25-21(29)18-11-24-27-13-17(6-7-28)10-22-20(18)27/h3-5,8-11,13,28H,6-7,12H2,1-2H3,(H,25,29)
• InChIKey: CGKDCGLWVWZDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.945156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.534576
• LogD (pH = 7.4): 2.5346234
• Log P: 2.5346358
• 摩尔折射率: 133.7297 cm^3
• 极化性: 40.938248 Å^3
• 极化表面积: 97.34 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: 2
• Log P: 1.2
• LOG S: -3.07
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 6