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

• ChemBase编号: 795485
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(nn(c1CCN(C2)Cc1nc(c[nH]1)C)C)C(=O)NCc1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14-10-21-18(23-14)13-26-9-8-17-16(12-26)19(24-25(17)2)20(27)22-11-15-6-4-3-5-7-15/h3-7,10H,8-9,11-13H2,1-2H3,(H,21,23)(H,22,27)
• InChIKey: VMOZFXKNNSRNBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3547583
• LogD (pH = 7.4): 1.0443959
• Log P: 1.0688703
• 摩尔折射率: 116.5032 cm^3
• 极化性: 39.42804 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -4.33
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5