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

• ChemBase编号: 447937
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C17H19ClN6O/c1-22-5-6-24-12(9-22)8-15(21-24)17(25)23(2)10-16-19-13-4-3-11(18)7-14(13)20-16/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,20)
• InChIKey: CZARCXJZJRUFKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.367851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89513737
• LogD (pH = 7.4): 1.4504099
• Log P: 1.462764
• 摩尔折射率: 107.5673 cm^3
• 极化性: 37.52663 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.07
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3