5-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 367338
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nn2c(c1)CN(C(=O)CCN1[C@H]3C[C@H](C1)CC3)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)CCN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H27N5O2/c25-18(5-6-22-11-13-1-4-15(22)9-13)23-7-8-24-16(12-23)10-17(21-24)19(26)20-14-2-3-14/h10,13-15H,1-9,11-12H2,(H,20,26)/t13-,15-/m1/s1
• InChIKey: OPFQQVIIRHACGM-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-{3-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.16658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.249798
• LogD (pH = 7.4): -2.1093817
• Log P: 0.17368875
• 摩尔折射率: 109.1787 cm^3
• 极化性: 37.449955 Å^3
• 极化表面积: 70.47 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: 0.32
• LOG S: -3.38
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5