methyl 6-({3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyridine-2-carboxylate

• ChemBase编号: 524775
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(C(=O)OC)ccc1)C(C)(C)C
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCc2c(C1)c(n[nH]2)C(C)(C)C
• InChI: InChI=1S/C18H24N4O2/c1-18(2,3)16-13-11-22(9-8-14(13)20-21-16)10-12-6-5-7-15(19-12)17(23)24-4/h5-7H,8-11H2,1-4H3,(H,20,21)
• InChIKey: OLHWHKWOBHAHIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({3-tert-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyridine-2-carboxylate
• 别名: methyl 6-[(3-tert-butyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-2-pyridinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.670635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.120901
• LogD (pH = 7.4): 2.504613
• Log P: 2.6585212
• 摩尔折射率: 93.4663 cm^3
• 极化性: 35.62492 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.72
• LOG S: -2.06
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5