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

• ChemBase编号: 771825
• 分子式: C16H23FN6
• 平均质量: 318.3924232
• 单一同位素质量: 318.19682299
• SMILES: n12c(cc(n1)CN1C[C@H](CC1)F)CN(Cc1c(nc[nH]1)C)CC2
• Canonical SMILES: F[C@H]1CCN(C1)Cc1nn2c(c1)CN(CC2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H23FN6/c1-12-16(19-11-18-12)10-22-4-5-23-15(9-22)6-14(20-23)8-21-3-2-13(17)7-21/h6,11,13H,2-5,7-10H2,1H3,(H,18,19)/t13-/m0/s1
• InChIKey: RFLAATPVVTWBDS-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4718108
• LogD (pH = 7.4): -0.2239123
• Log P: -0.079586506
• 摩尔折射率: 98.6363 cm^3
• 极化性: 33.098698 Å^3
• 极化表面积: 52.98 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: 1
• Log P: -1.39
• LOG S: -0.64
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4