methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl][(2-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 523715
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1cc(ncc1)C)C
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C16H24N4/c1-5-8-20-14(3)16(10-18-20)12-19(4)11-15-6-7-17-13(2)9-15/h6-7,9-10H,5,8,11-12H2,1-4H3
• InChIKey: BKZMQVFBTSKWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl][(2-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-1-propylpyrazol-4-yl)methyl][(2-methylpyridin-4-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(2-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04898416
• LogD (pH = 7.4): 1.6414721
• Log P: 2.059565
• 摩尔折射率: 94.9736 cm^3
• 极化性: 31.85866 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.29
• LOG S: -0.83
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6