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

• ChemBase编号: 593587
• 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)C)C(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C22H25N5O/c1-15-6-7-17(11-16(15)2)21(18-5-4-8-23-13-18)24-22(28)20-12-19-14-26(3)9-10-27(19)25-20/h4-8,11-13,21H,9-10,14H2,1-3H3,(H,24,28)
• InChIKey: UVZWXZXZYPRGKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.058661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.316734
• LogD (pH = 7.4): 2.8569248
• Log P: 2.869029
• 摩尔折射率: 121.8366 cm^3
• 极化性: 41.710567 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.47
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4