[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(6-methoxypyridin-3-yl)methyl]methylamine

• ChemBase编号: 727466
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H22N4O/c1-11-14(12(2)18-17-11)7-8-19(3)10-13-5-6-15(20-4)16-9-13/h5-6,9H,7-8,10H2,1-4H3,(H,17,18)
• InChIKey: MQMVINHDJFRZEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(6-methoxypyridin-3-yl)methyl]methylamine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(6-methoxypyridin-3-yl)methyl]methylamine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(6-methoxypyridin-3-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.152973
• LogD (pH = 7.4): 0.5851129
• Log P: 1.7820063
• 摩尔折射率: 82.0167 cm^3
• 极化性: 30.686762 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.08
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6