N-butyl-N-(furan-2-ylmethyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 405984
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1nn2c(c1)ncc(c2)CCO)Cc1ccco1
• InChI: InChI=1S/C18H22N4O3/c1-2-3-7-21(13-15-5-4-9-25-15)18(24)16-10-17-19-11-14(6-8-23)12-22(17)20-16/h4-5,9-12,23H,2-3,6-8,13H2,1H3
• InChIKey: RIEQVRRELYJHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-(furan-2-ylmethyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-butyl-N-(furan-2-ylmethyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-butyl-N-(2-furylmethyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.73667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9667453
• LogD (pH = 7.4): 1.9667456
• Log P: 1.9667456
• 摩尔折射率: 104.7214 cm^3
• 极化性: 35.155148 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.21
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 8