1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase编号: 862912
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(Cn2nccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)Cn1cccn1)C
• InChI: InChI=1S/C17H25N5/c1-3-8-22-14-17(15(2)19-22)13-20-10-5-16(6-11-20)12-21-9-4-7-18-21/h3-4,7,9,14,16H,1,5-6,8,10-13H2,2H3
• InChIKey: DYCFZWNYUIFYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(1H-pyrazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-(pyrazol-1-ylmethyl)piperidine
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-pyrazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9672122
• LogD (pH = 7.4): 0.78526294
• Log P: 1.9034659
• 摩尔折射率: 112.5007 cm^3
• 极化性: 34.189754 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.83
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6