5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 378807
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1nnc3c1cccc3)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H21N7O2/c27-18(7-8-26-17-4-2-1-3-15(17)21-23-26)24-9-10-25-14(12-24)11-16(22-25)19(28)20-13-5-6-13/h1-4,11,13H,5-10,12H2,(H,20,28)
• InChIKey: LUNSSNWGKJPUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60689926
• LogD (pH = 7.4): 0.60690427
• Log P: 0.6069044
• 摩尔折射率: 123.9125 cm^3
• 极化性: 39.357983 Å^3
• 极化表面积: 97.94 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: 0.23
• LOG S: -3.47
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5