2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 816747
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H24N8O2/c1-11-6-22(7-12(2)26-11)9-15-19-20-21-24(15)10-16(25)23-4-3-14-13(8-23)5-17-18-14/h5,11-12H,3-4,6-10H2,1-2H3,(H,17,18)/t11-,12+
• InChIKey: CEBWZIFMRFMTOC-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-1-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 5-[(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)acetyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643746
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8615539
• LogD (pH = 7.4): -0.8021265
• Log P: -0.80131364
• 摩尔折射率: 108.0484 cm^3
• 极化性: 35.947533 Å^3
• 极化表面积: 105.06 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: 7
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.06
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 4