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

• ChemBase编号: 323102
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(n1C)cccc2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H28N6O2/c1-25-18-8-5-4-7-16(18)23-19(25)14-27-11-9-17-15(13-27)20(24-26(17)2)21(28)22-10-6-12-29-3/h4-5,7-8H,6,9-14H2,1-3H3,(H,22,28)
• InChIKey: YPKDABFLVFUPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(3-methoxypropyl)-1-methyl-5-[(1-methyl-1H-benzimidazol-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: 14.11974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25952572
• LogD (pH = 7.4): 0.838545
• Log P: 0.85441554
• 摩尔折射率: 124.0604 cm^3
• 极化性: 43.546684 Å^3
• 极化表面积: 77.21 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: 7
• 质子供体: 1
• Log P: 1.01
• LOG S: -4.24
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6