N,N-dimethyl-2-{[(2-propoxyphenyl)formamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 562014
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12n(nc(c1)CNC(=O)c1c(OCCC)cccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCOc1ccccc1C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C20H27N5O3/c1-4-11-28-18-8-6-5-7-17(18)19(26)21-13-15-12-16-14-24(20(27)23(2)3)9-10-25(16)22-15/h5-8,12H,4,9-11,13-14H2,1-3H3,(H,21,26)
• InChIKey: IIJBGIVLCYBSGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0335726
• LogD (pH = 7.4): 1.0335997
• Log P: 1.0336002
• 摩尔折射率: 117.9552 cm^3
• 极化性: 40.295063 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.15
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6