N,5-dimethyl-1-propyl-N-[1-(pyridin-3-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 629619
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(C(=O)N(C(c2cnccc2)CC)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C(c1cccnc1)CC)C
• InChI: InChI=1S/C17H24N4O/c1-5-10-21-13(3)15(12-19-21)17(22)20(4)16(6-2)14-8-7-9-18-11-14/h7-9,11-12,16H,5-6,10H2,1-4H3
• InChIKey: ZEFYDSTUIHFYRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1552384
• LogD (pH = 7.4): 2.2229342
• Log P: 2.2238882
• 摩尔折射率: 99.654 cm^3
• 极化性: 33.23834 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.49
• LOG S: -1.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6