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

• ChemBase编号: 449062
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1nn2c(c1)ncc(c2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)Nc1c(C)cnn1C(CC)CC
• InChI: InChI=1S/C18H24N6O2/c1-4-14(5-2)24-17(12(3)9-20-24)21-18(26)15-8-16-19-10-13(6-7-25)11-23(16)22-15/h8-11,14,25H,4-7H2,1-3H3,(H,21,26)
• InChIKey: VHFCVXIWJASDTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.961843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.500963
• LogD (pH = 7.4): 2.5010073
• Log P: 2.5010195
• 摩尔折射率: 121.9193 cm^3
• 极化性: 36.96551 Å^3
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.5
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 7