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

• ChemBase编号: 507424
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1nn2c(c1)CN(CC2)C)C
• InChI: InChI=1S/C19H24N6O2/c1-23-8-9-25-13(12-23)10-17(22-25)19(26)24(2)7-6-18-20-15-5-4-14(27-3)11-16(15)21-18/h4-5,10-11H,6-9,12H2,1-3H3,(H,20,21)
• InChIKey: IYDPFMNDZLGFOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.006543042
• LogD (pH = 7.4): 0.916023
• Log P: 0.9380608
• 摩尔折射率: 113.9251 cm^3
• 极化性: 40.007793 Å^3
• 极化表面积: 79.28 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: 1
• Log P: 0.66
• LOG S: -2.45
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5