2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase编号: 749645
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(c([nH]nc1C)C)c1ncc(CN2CCCC2)cc1
• Canonical SMILES: Cc1[nH]nc(c1c1ccc(cn1)CN1CCCC1)C
• InChI: InChI=1S/C15H20N4/c1-11-15(12(2)18-17-11)14-6-5-13(9-16-14)10-19-7-3-4-8-19/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,18)
• InChIKey: UYNYLXAAXZCXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(pyrrolidin-1-ylmethyl)pyridine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(pyrrolidin-1-ylmethyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.420812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4363532
• LogD (pH = 7.4): 0.15375032
• Log P: 1.7709588
• 摩尔折射率: 78.1776 cm^3
• 极化性: 30.757893 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.62
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3