N-methyl-2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 770668
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)N(C(C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(N(C(=O)CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C22H26N4O/c1-15(2)25(3)21(27)14-26-12-11-20-19(13-26)22(24-23-20)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15H,11-14H2,1-3H3,(H,23,24)
• InChIKey: PVRMQSXCTZAXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• 别名: N-isopropyl-N-methyl-2-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.311816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0438037
• LogD (pH = 7.4): 2.6002188
• Log P: 2.864343
• 摩尔折射率: 109.6676 cm^3
• 极化性: 44.181324 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.84
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4