2-[(3,4-dihydro-2H-1-benzopyran-3-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 471456
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12n(nc(c1)CNC(=O)C1Cc3c(OC1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C20H25N5O3/c1-23(2)20(27)24-7-8-25-17(12-24)10-16(22-25)11-21-19(26)15-9-14-5-3-4-6-18(14)28-13-15/h3-6,10,15H,7-9,11-13H2,1-2H3,(H,21,26)
• InChIKey: QKTGMEQIPGOCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dihydro-2H-1-benzopyran-3-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(3,4-dihydro-2H-1-benzopyran-3-ylformamido)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(3,4-dihydro-2H-chromen-3-ylcarbonyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.857884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35976845
• LogD (pH = 7.4): 0.3597956
• Log P: 0.3597961
• 摩尔折射率: 115.4229 cm^3
• 极化性: 39.784786 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.5
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3