N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 649565
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(C1CC1)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C21H24N4O3/c1-2-28-18-7-3-15(4-8-18)13-24(17-5-6-17)21(27)19-12-23-25-14-16(9-10-26)11-22-20(19)25/h3-4,7-8,11-12,14,17,26H,2,5-6,9-10,13H2,1H3
• InChIKey: IYADBIMKEHHYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-cyclopropyl-N-(4-ethoxybenzyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8614476
• LogD (pH = 7.4): 1.8614508
• Log P: 1.8614508
• 摩尔折射率: 117.2519 cm^3
• 极化性: 40.055782 Å^3
• 极化表面积: 79.96 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: 1.82
• LOG S: -3.52
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 8