3-methyl-5-{[(3S,4R)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)oxolan-3-yl]methyl}-1,2-oxazole

• ChemBase编号: 482188
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c2n([C@@H]3[C@H](Cc4onc(c4)C)COC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N6O2/c1-12-6-15(26-22-12)7-13-10-25-11-17(13)23-4-3-20-18(23)16-8-14-9-19-2-5-24(14)21-16/h3-4,6,8,13,17,19H,2,5,7,9-11H2,1H3/t13-,17+/m1/s1
• InChIKey: QLMDHKQZLORIQP-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{[(3S,4R)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)oxolan-3-yl]methyl}-1,2-oxazole
• IUPAC传统名: 3-methyl-5-{[(3S,4R)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)oxolan-3-yl]methyl}-1,2-oxazole
• 别名: 2-(1-{(3S*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-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): -1.930689
• LogD (pH = 7.4): -0.12542114
• Log P: 0.4426893
• 摩尔折射率: 117.4865 cm^3
• 极化性: 36.842747 Å^3
• 极化表面积: 82.93 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: 6
• 质子供体: 1
• Log P: -1.4
• LOG S: -0.89
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 4