2-({2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 458818
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12n(nc(c1)CNC(=O)CN1[C@@H]3C[C@H](C1)CC3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CN1C[C@H]2C[C@@H]1CC2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H28N6O2/c1-21(2)18(26)22-5-6-24-16(11-22)8-14(20-24)9-19-17(25)12-23-10-13-3-4-15(23)7-13/h8,13,15H,3-7,9-12H2,1-2H3,(H,19,25)/t13-,15+/m1/s1
• InChIKey: VXIPYLAWGQQZKS-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1625044
• LogD (pH = 7.4): -1.4235526
• Log P: -0.8491617
• 摩尔折射率: 109.5301 cm^3
• 极化性: 37.682888 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.79
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4