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

• ChemBase编号: 858899
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nn2c(c1)CN(Cc1nc([nH]c1)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-13-20-10-15(22-13)11-24-6-7-25-16(12-24)8-17(23-25)18(26)21-9-14-4-2-3-5-19-14/h2-5,8,10H,6-7,9,11-12H2,1H3,(H,20,22)(H,21,26)
• InChIKey: RVWBXHPABYDZFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.313205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2107286
• LogD (pH = 7.4): -0.14867294
• Log P: -0.050042197
• 摩尔折射率: 108.4351 cm^3
• 极化性: 36.781277 Å^3
• 极化表面积: 91.73 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: 5
• 质子供体: 2
• Log P: -2.35
• LOG S: 0.23
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5