1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

• ChemBase编号: 479385
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(=O)N2CCC(Cn3ncc(c3)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C18H27N5O/c1-4-7-23-15(3)17(11-20-23)18(24)21-8-5-16(6-9-21)13-22-12-14(2)10-19-22/h10-12,16H,4-9,13H2,1-3H3
• InChIKey: ZLSZIXZMWFIXEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9895872
• LogD (pH = 7.4): 1.9897525
• Log P: 1.9897547
• 摩尔折射率: 118.5391 cm^3
• 极化性: 35.597023 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.88
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5