2-(1-methyl-1H-pyrazol-3-yl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 669333
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(C(=O)N2C(c3nn(cc3)C)CCCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCCC1c1ccn(n1)C
• InChI: InChI=1S/C16H23N5O/c1-3-6-12-11-14(18-17-12)16(22)21-9-5-4-7-15(21)13-8-10-20(2)19-13/h8,10-11,15H,3-7,9H2,1-2H3,(H,17,18)
• InChIKey: AHVFVCDWWLLVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-3-yl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 2-(1-methylpyrazol-3-yl)-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 2-(1-methyl-1H-pyrazol-3-yl)-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.7585745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0678449
• LogD (pH = 7.4): 2.0661721
• Log P: 2.0680256
• 摩尔折射率: 97.1952 cm^3
• 极化性: 32.073597 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.38
• LOG S: -1.72
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4