3-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase编号: 774800
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC1c1cccnc1)C
• InChI: InChI=1S/C17H22N4O/c1-3-9-20-12-15(13(2)19-20)17(22)21-10-5-7-16(21)14-6-4-8-18-11-14/h4,6,8,11-12,16H,3,5,7,9-10H2,1-2H3
• InChIKey: ZGZNUYXPRWNNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]pyridine
• IUPAC传统名: 3-[1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-2-yl]pyridine
• 别名: 3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6134443
• LogD (pH = 7.4): 1.6812094
• Log P: 1.6821641
• 摩尔折射率: 97.3642 cm^3
• 极化性: 32.509968 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.84
• LOG S: -0.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4