N-cyclopropyl-3-[5-(2,3-dihydro-1-benzofuran-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 372079
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)C1Oc3c(C1)cccc3)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H24N4O3/c26-20(22-15-5-6-15)8-7-16-12-17-13-24(9-10-25(17)23-16)21(27)19-11-14-3-1-2-4-18(14)28-19/h1-4,12,15,19H,5-11,13H2,(H,22,26)
• InChIKey: RINMUKCACIOCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(2,3-dihydro-1-benzofuran-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(2,3-dihydro-1-benzofuran-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.049386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92510456
• LogD (pH = 7.4): 0.9251518
• Log P: 0.9251524
• 摩尔折射率: 114.1157 cm^3
• 极化性: 39.75224 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.21
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5