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

• ChemBase编号: 364560
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c12c(nn(c1CCN(C2)CC1CC(OCC1)(C)C)C)C(=O)N
• Canonical SMILES: NC(=O)c1nn(c2c1CN(CC2)CC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C16H26N4O2/c1-16(2)8-11(5-7-22-16)9-20-6-4-13-12(10-20)14(15(17)21)18-19(13)3/h11H,4-10H2,1-3H3,(H2,17,21)
• InChIKey: LRMJNZZGBMEWPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.652198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4341304
• LogD (pH = 7.4): -0.68044555
• Log P: 0.42911997
• 摩尔折射率: 97.8585 cm^3
• 极化性: 32.692654 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.58
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 3