4-{3-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-5-cyclopropyl-1,3-oxazole

• ChemBase编号: 795486
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2Cc3c([nH]nc3COCc3ccccc3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCc2c(C1)c(COCc1ccccc1)n[nH]2
• InChI: InChI=1S/C21H22N4O3/c26-21(19-20(15-6-7-15)28-13-22-19)25-9-8-17-16(10-25)18(24-23-17)12-27-11-14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H,23,24)
• InChIKey: KVLXRMYNNBZAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-5-cyclopropyl-1,3-oxazole
• IUPAC传统名: 4-{3-[(benzyloxy)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-5-cyclopropyl-1,3-oxazole
• 别名: 3-[(benzyloxy)methyl]-5-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.237724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6638608
• LogD (pH = 7.4): 1.6638713
• Log P: 1.6638776
• 摩尔折射率: 104.8653 cm^3
• 极化性: 39.052406 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 0.89
• LOG S: -2.71
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6