2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine-3-carbonyl]pyridine

• ChemBase编号: 628832
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CC(C(=O)c3ncccc3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C19H24N4O2/c1-3-10-23-14(2)16(12-21-23)19(25)22-11-6-7-15(13-22)18(24)17-8-4-5-9-20-17/h4-5,8-9,12,15H,3,6-7,10-11,13H2,1-2H3
• InChIKey: YONODDWHDDTSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine-3-carbonyl]pyridine
• IUPAC传统名: 2-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-3-carbonyl]pyridine
• 别名: {1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}(2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.27889
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9287822
• LogD (pH = 7.4): 1.9294169
• Log P: 1.929425
• 摩尔折射率: 107.7716 cm^3
• 极化性: 36.267765 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.93
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5