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

• ChemBase编号: 586379
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2nn3c(c2)CN(C(=O)NCC=C)CC3)nc2c(n1C)cccc2
• Canonical SMILES: C=CCNC(=O)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H20N6O/c1-3-8-19-18(25)23-9-10-24-13(12-23)11-15(21-24)17-20-14-6-4-5-7-16(14)22(17)2/h3-7,11H,1,8-10,12H2,2H3,(H,19,25)
• InChIKey: QKCOFKXHCJLLES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8496538
• LogD (pH = 7.4): 1.8596789
• Log P: 1.8598083
• 摩尔折射率: 116.9567 cm^3
• 极化性: 37.757862 Å^3
• 极化表面积: 67.98 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.61
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3