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

• ChemBase编号: 856499
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(nn1CC)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C18H26N4O/c1-5-10-21(13-15-8-7-9-19-12-15)18(23)17-11-16(14(3)4)20-22(17)6-2/h7-9,11-12,14H,5-6,10,13H2,1-4H3
• InChIKey: SQPHNLDPOGPFIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.664599
• LogD (pH = 7.4): 2.7359204
• Log P: 2.7369306
• 摩尔折射率: 103.9805 cm^3
• 极化性: 35.079197 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.71
• LOG S: -2.51
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7