ethyl (1R,2S)-2-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}cyclopropane-1-carboxylate

• ChemBase编号: 753704
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2nn3c(c2)CN(C[C@@H]2[C@@H](C2)C(=O)OCC)CC3)nc2c(n1C)cccc2
• Canonical SMILES: CCOC(=O)[C@@H]1C[C@@H]1CN1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-3-28-21(27)16-10-14(16)12-25-8-9-26-15(13-25)11-18(23-26)20-22-17-6-4-5-7-19(17)24(20)2/h4-7,11,14,16H,3,8-10,12-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: QAARKECQYKZEAW-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1R,2S)-2-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}cyclopropane-1-carboxylate
• IUPAC传统名: ethyl (1R,2S)-2-{[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}cyclopropane-1-carboxylate
• 别名: ethyl (1R*,2S*)-2-{[2-(1-methyl-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}cyclopropanecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4451874
• LogD (pH = 7.4): 2.4630222
• Log P: 2.5175574
• 摩尔折射率: 127.649 cm^3
• 极化性: 42.6615 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.46
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6