N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 450171
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCc1ccncc1)C
• Canonical SMILES: O=C(CCc1ccncc1)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C16H22N4O/c1-12-10-13(2)20(19-12)14(3)11-18-16(21)5-4-15-6-8-17-9-7-15/h6-10,14H,4-5,11H2,1-3H3,(H,18,21)
• InChIKey: ZNRQDVZAQOCFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.433876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1123568
• LogD (pH = 7.4): 1.229935
• Log P: 1.2317113
• 摩尔折射率: 93.681 cm^3
• 极化性: 31.610075 Å^3
• 极化表面积: 59.81 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: 1.11
• LOG S: -0.94
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6