2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 717899
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: N1(C(c2ncccc2)CCC1)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCCC1c1ccccn1)(C)C
• InChI: InChI=1S/C17H24N4/c1-17(2,3)16-11-13(19-20-16)12-21-10-6-8-15(21)14-7-4-5-9-18-14/h4-5,7,9,11,15H,6,8,10,12H2,1-3H3,(H,19,20)
• InChIKey: MQRGVEGEQJWHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• Acid pKa: 13.914817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.145436
• LogD (pH = 7.4): 2.941214
• Log P: 2.9713821
• 摩尔折射率: 85.5291 cm^3
• 极化性: 33.129272 Å^3
• 极化表面积: 44.81 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: 1.92
• LOG S: -0.61
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4