1-ethyl-3-(propan-2-yl)-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 450437
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCCc1ccncc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCCc1ccncc1)C(C)C
• InChI: InChI=1S/C17H24N4O/c1-4-21-16(12-15(20-21)13(2)3)17(22)19-9-5-6-14-7-10-18-11-8-14/h7-8,10-13H,4-6,9H2,1-3H3,(H,19,22)
• InChIKey: VDOFIPASTFLQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[3-(pyridin-4-yl)propyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[3-(4-pyridinyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.416211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.250382
• LogD (pH = 7.4): 2.3654099
• Log P: 2.3671541
• 摩尔折射率: 99.1672 cm^3
• 极化性: 33.239986 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.47
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7