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

• ChemBase编号: 556524
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CNC(=O)CC(c1ccccc1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CC(c1ccccc1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-15(16-7-5-4-6-8-16)11-19(26)21-13-17-12-18-14-24(20(27)23(2)3)9-10-25(18)22-17/h4-8,12,15H,9-11,13-14H2,1-3H3,(H,21,26)
• InChIKey: VUDUDEQTVWUUKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.433489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0236666
• LogD (pH = 7.4): 1.0236939
• Log P: 1.0236943
• 摩尔折射率: 115.4204 cm^3
• 极化性: 39.81089 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.72
• LOG S: -2.51
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5