1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 845041
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: c1([nH]nc(c1)CN1C(CCn2nccc2)CCCC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCCCC1CCn1cccn1)(C)C
• InChI: InChI=1S/C18H29N5/c1-18(2,3)17-13-15(20-21-17)14-22-10-5-4-7-16(22)8-12-23-11-6-9-19-23/h6,9,11,13,16H,4-5,7-8,10,12,14H2,1-3H3,(H,20,21)
• InChIKey: XMQWWNQZNSXSCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.914944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67183596
• LogD (pH = 7.4): 2.4064248
• Log P: 2.9650297
• 摩尔折射率: 105.9793 cm^3
• 极化性: 36.274593 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.74
• LOG S: -2.83
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6