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

• ChemBase编号: 844702
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2n(nc(c2)CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H25N5O3/c26-18(21-13-5-6-13)8-7-14-11-15-12-24(9-10-25(15)22-14)20(27)19-16-3-1-2-4-17(16)28-23-19/h11,13H,1-10,12H2,(H,21,26)
• InChIKey: VFOYAWLJZWABDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.018517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9772742
• LogD (pH = 7.4): 0.9773215
• Log P: 0.9773221
• 摩尔折射率: 114.3529 cm^3
• 极化性: 38.441177 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -2.23
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5