N-cyclopropyl-5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 449745
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nn2c(c1)CN(CCn1c(=O)oc3c1cccc3)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)CCn1c(=O)oc2c1cccc2)NC1CC1
• InChI: InChI=1S/C19H21N5O3/c25-18(20-13-5-6-13)15-11-14-12-22(8-10-24(14)21-15)7-9-23-16-3-1-2-4-17(16)27-19(23)26/h1-4,11,13H,5-10,12H2,(H,20,25)
• InChIKey: UFIGIKLZKLJGLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.167992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78704995
• LogD (pH = 7.4): 1.036557
• Log P: 1.0408778
• 摩尔折射率: 109.638 cm^3
• 极化性: 37.317158 Å^3
• 极化表面积: 79.7 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: 0.92
• LOG S: -2.66
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 5