N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-ethoxypyridine-3-carboxamide

• ChemBase编号: 718857
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c12n(nc(c1)CNC(=O)c1c(nccc1)OCC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCOc1ncccc1C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H24N6O3/c1-4-27-17-15(6-5-7-19-17)16(25)20-11-13-10-14-12-23(18(26)22(2)3)8-9-24(14)21-13/h5-7,10H,4,8-9,11-12H2,1-3H3,(H,20,25)
• InChIKey: QERSSLMLGCMZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-ethoxypyridine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-ethoxypyridine-3-carboxamide
• 别名: 2-({[(2-ethoxypyridin-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.906902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11222541
• LogD (pH = 7.4): -0.1121394
• Log P: -0.11213709
• 摩尔折射率: 111.5878 cm^3
• 极化性: 37.6003 Å^3
• 极化表面积: 92.59 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: 0.62
• LOG S: -2.44
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5