[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 821188
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1([nH]nc(c1)CN(Cc1nc(ccc1)C)C)C1CC1
• Canonical SMILES: CN(Cc1cccc(n1)C)Cc1cc([nH]n1)C1CC1
• InChI: InChI=1S/C15H20N4/c1-11-4-3-5-13(16-11)9-19(2)10-14-8-15(18-17-14)12-6-7-12/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,17,18)
• InChIKey: YZKNVRRBLZSNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-methyl-N-[(6-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.07335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1702185
• LogD (pH = 7.4): 1.6325994
• Log P: 1.6432718
• 摩尔折射率: 76.634 cm^3
• 极化性: 29.363148 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.97
• LOG S: -0.45
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5