1-{3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropan-1-one

• ChemBase编号: 540647
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12c(n[nH]c2CCN(C(=O)C(Cn2nc(nc2C)C)C)C1)C(C)(C)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCc2c(C1)c(n[nH]2)C(C)(C)C
• InChI: InChI=1S/C18H28N6O/c1-11(9-24-13(3)19-12(2)22-24)17(25)23-8-7-15-14(10-23)16(21-20-15)18(4,5)6/h11H,7-10H2,1-6H3,(H,20,21)
• InChIKey: AVITWJNUPXHMRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.346528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0382442
• LogD (pH = 7.4): 2.03955
• Log P: 2.0395668
• 摩尔折射率: 110.0661 cm^3
• 极化性: 36.84641 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.75
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4