N,N-dimethyl-2-[({[(1S)-1-phenylpropyl]carbamoyl}amino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 721753
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c12n(nc(c1)CNC(=O)N[C@H](c1ccccc1)CC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CC[C@@H](c1ccccc1)NC(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C20H28N6O2/c1-4-18(15-8-6-5-7-9-15)22-19(27)21-13-16-12-17-14-25(20(28)24(2)3)10-11-26(17)23-16/h5-9,12,18H,4,10-11,13-14H2,1-3H3,(H2,21,22,27)/t18-/m0/s1
• InChIKey: MCFZXLQVORGSOA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[({[(1S)-1-phenylpropyl]carbamoyl}amino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[({[(1S)-1-phenylpropyl]carbamoyl}amino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-{[({[(1S)-1-phenylpropyl]amino}carbonyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.590094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0114402
• LogD (pH = 7.4): 1.0114673
• Log P: 1.0114677
• 摩尔折射率: 118.6777 cm^3
• 极化性: 40.95293 Å^3
• 极化表面积: 82.5 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: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.8
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5