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

• ChemBase编号: 602602
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1nnc2c1cccc2)C(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)(C)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H24N6O/c1-19(2,3)18-13-12-24(10-8-14(13)20-22-18)17(26)9-11-25-16-7-5-4-6-15(16)21-23-25/h4-7H,8-12H2,1-3H3,(H,20,22)
• InChIKey: ISHNMSQXKGKBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-{3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-{3-tert-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 1-[3-(3-tert-butyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-3-oxopropyl]-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 14.346529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4707298
• LogD (pH = 7.4): 2.4711108
• Log P: 2.4711156
• 摩尔折射率: 111.5651 cm^3
• 极化性: 38.978516 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: 1.79
• LOG S: -3.3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4