methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl][1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 672323
• 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(C(c1cnccc1)C)C
• Canonical SMILES: CCCn1ncc(c1C)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C16H24N4/c1-5-9-20-14(3)16(11-18-20)12-19(4)13(2)15-7-6-8-17-10-15/h6-8,10-11,13H,5,9,12H2,1-4H3
• InChIKey: LXVVKIPCIDKRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl][1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: methyl[(5-methyl-1-propylpyrazol-4-yl)methyl][1-(pyridin-3-yl)ethyl]amine
• 别名: N-methyl-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16500759
• LogD (pH = 7.4): 1.8701187
• Log P: 2.34477
• 摩尔折射率: 94.8009 cm^3
• 极化性: 31.93664 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: 2.17
• LOG S: -0.73
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6