1-benzyl-N-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 754750
• 分子式: C23H25N7O2S
• 平均质量: 463.5553
• 单一同位素质量: 463.17904408
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1nc(on1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Cc1onc(n1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C23H25N7O2S/c1-16-25-21(27-32-16)13-29-9-8-20-19(12-29)22(23(31)28(2)11-18-14-33-15-24-18)26-30(20)10-17-6-4-3-5-7-17/h3-7,14-15H,8-13H2,1-2H3
• InChIKey: LQDZAZLCDHXEMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9270407
• LogD (pH = 7.4): 1.979199
• Log P: 1.979906
• 摩尔折射率: 138.3929 cm^3
• 极化性: 46.985207 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.63
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 7