3-phenyl-5-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 663954
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(no1)c1ccccc1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-12(2)17-14-10-23(9-8-15(14)20-21-17)11-16-19-18(22-24-16)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,21)
• InChIKey: CYGVRBMMZRULFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3-phenyl-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.730829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4614007
• LogD (pH = 7.4): 3.3354464
• Log P: 3.3729537
• 摩尔折射率: 105.3453 cm^3
• 极化性: 35.6385 Å^3
• 极化表面积: 70.84 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: 2.54
• LOG S: -2.72
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4