1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 714022
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c2n([C@@H]3[C@H](CN(C3)C)OCC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1n1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C16H24N6O/c1-3-23-15-11-20(2)10-14(15)21-6-5-18-16(21)13-8-12-9-17-4-7-22(12)19-13/h5-6,8,14-15,17H,3-4,7,9-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: AMACOLZYSNMIPV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[(3R*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.731587
• LogD (pH = 7.4): -1.22523
• Log P: 0.50024366
• 摩尔折射率: 109.8816 cm^3
• 极化性: 34.76649 Å^3
• 极化表面积: 60.14 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: 5
• 质子供体: 1
• Log P: -1.33
• LOG S: -0.67
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 4