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

• ChemBase编号: 847997
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c12c(nn(c1CCN(C2)C1Cc2c(CC1)cccc2)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C1CCc2c(C1)cccc2)C)NCc1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-28-23-13-14-29(21-12-11-19-9-5-6-10-20(19)15-21)17-22(23)24(27-28)25(30)26-16-18-7-3-2-4-8-18/h2-10,21H,11-17H2,1H3,(H,26,30)
• InChIKey: BSZYMXJUAGQLIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90406543
• LogD (pH = 7.4): 2.64701
• Log P: 3.815689
• 摩尔折射率: 131.9657 cm^3
• 极化性: 45.496788 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -6.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4