propyl 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 313839
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2nn3c(c2)CN(C(=O)OCCC)CC3)nc2c(n1C)cccc2
• Canonical SMILES: CCCOC(=O)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-3-10-25-18(24)22-8-9-23-13(12-22)11-15(20-23)17-19-14-6-4-5-7-16(14)21(17)2/h4-7,11H,3,8-10,12H2,1-2H3
• InChIKey: CESHFZIDMJFWCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.726895
• LogD (pH = 7.4): 2.73692
• Log P: 2.7370496
• 摩尔折射率: 115.1168 cm^3
• 极化性: 37.549957 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 3.46
• LOG S: -4.63
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4