N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 734489
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: CCn1nc(cc1C(=O)NCCCn1nnc2c1cccc2)C(C)C
• InChI: InChI=1S/C18H24N6O/c1-4-23-17(12-15(21-23)13(2)3)18(25)19-10-7-11-24-16-9-6-5-8-14(16)20-22-24/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,19,25)
• InChIKey: NEJWJUJQFQKWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.37

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.415545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4404407
• LogD (pH = 7.4): 2.4405158
• Log P: 2.4405167
• 摩尔折射率: 119.526 cm^3
• 极化性: 37.580536 Å^3
• 极化表面积: 77.63 Å^2