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

• ChemBase编号: 859955
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c2c([nH]n1)CCN(C2)C)c1nc(no1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C18H28N6O/c1-3-7-24-9-4-13(5-10-24)11-16-19-18(25-22-16)17-14-12-23(2)8-6-15(14)20-21-17/h13H,3-12H2,1-2H3,(H,20,21)
• InChIKey: TXNRBOFLIJGAAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.285804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.477803
• LogD (pH = 7.4): -1.3229053
• Log P: 1.8152673
• 摩尔折射率: 111.1297 cm^3
• 极化性: 37.92115 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.1
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5