1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(1-methyl-1H-pyrazol-3-yl)piperidine

• ChemBase编号: 787201
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C(=O)N2C(c3nn(cc3)C)CCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCCC1c1ccn(n1)C
• InChI: InChI=1S/C17H25N5O/c1-4-9-22-13(2)14(12-18-22)17(23)21-10-6-5-7-16(21)15-8-11-20(3)19-15/h8,11-12,16H,4-7,9-10H2,1-3H3
• InChIKey: QUHPEXOUAYDTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(1-methyl-1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-2-(1-methylpyrazol-3-yl)piperidine
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-(1-methyl-1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0740364
• LogD (pH = 7.4): 2.0741165
• Log P: 2.0741174
• 摩尔折射率: 113.1366 cm^3
• 极化性: 33.83202 Å^3
• 极化表面积: 55.95 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: 0.85
• LOG S: -2.23
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4