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

• ChemBase编号: 692828
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(C(C)(C)C)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)C(C)(C)C)N(C)C
• InChI: InChI=1S/C21H29N5O2/c1-21(2,3)16-8-6-15(7-9-16)19(27)22-13-17-12-18-14-25(20(28)24(4)5)10-11-26(18)23-17/h6-9,12H,10-11,13-14H2,1-5H3,(H,22,27)
• InChIKey: UWJZDBXMMYTWFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.950762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8569697
• LogD (pH = 7.4): 1.856997
• Log P: 1.8569974
• 摩尔折射率: 120.8853 cm^3
• 极化性: 41.356655 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.82
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4