5-benzyl-N-methyl-N-[1-(pyridin-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 514524
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N(C(c1cnccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1cc2n(n1)CCN(C2)Cc1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C22H25N5O/c1-17(19-9-6-10-23-14-19)25(2)22(28)21-13-20-16-26(11-12-27(20)24-21)15-18-7-4-3-5-8-18/h3-10,13-14,17H,11-12,15-16H2,1-2H3
• InChIKey: PBSMQXMDBCALEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-methyl-N-[1-(pyridin-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-methyl-N-[1-(pyridin-3-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-benzyl-N-methyl-N-(1-pyridin-3-ylethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7900542
• LogD (pH = 7.4): 2.4073842
• Log P: 2.4226704
• 摩尔折射率: 121.3995 cm^3
• 极化性: 41.86813 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.34
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5