1-ethyl-N-[(1-propylpiperidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 463241
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(nn(cc1)CC)C(=O)NCC1CN(CCC1)CCC
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)c1ccn(n1)CC
• InChI: InChI=1S/C15H26N4O/c1-3-8-18-9-5-6-13(12-18)11-16-15(20)14-7-10-19(4-2)17-14/h7,10,13H,3-6,8-9,11-12H2,1-2H3,(H,16,20)
• InChIKey: WDLIFWIMYSPGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(1-propylpiperidin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(1-propylpiperidin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[(1-propylpiperidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.176295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7319785
• LogD (pH = 7.4): -0.37410393
• Log P: 1.6263745
• 摩尔折射率: 92.756 cm^3
• 极化性: 30.95319 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6