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

• ChemBase编号: 327714
• 分子式: C18H21FN6O2
• 平均质量: 372.3967432
• 单一同位素质量: 372.17100216
• SMILES: c12n(nc(c1)CN(Cc1nc3c([nH]1)cc(cc3)F)C)CCN(C(=O)OC)C2
• Canonical SMILES: COC(=O)N1CCn2c(C1)cc(n2)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C18H21FN6O2/c1-23(11-17-20-15-4-3-12(19)7-16(15)21-17)9-13-8-14-10-24(18(26)27-2)5-6-25(14)22-13/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,21)
• InChIKey: RKHGBDCILKDIRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7825752
• LogD (pH = 7.4): 1.1781306
• Log P: 1.1866326
• 摩尔折射率: 108.3944 cm^3
• 极化性: 38.15232 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: 0.87
• LOG S: -1.65
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5