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

• ChemBase编号: 666111
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: c1(c(nn(c1)CCC)C)CN(C(c1ccncc1)C)C
• Canonical SMILES: CCCn1nc(c(c1)CN(C(c1ccncc1)C)C)C
• InChI: InChI=1S/C16H24N4/c1-5-10-20-12-16(13(2)18-20)11-19(4)14(3)15-6-8-17-9-7-15/h6-9,12,14H,5,10-11H2,1-4H3
• InChIKey: WOKNSWHDTYUYMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.022720004
• LogD (pH = 7.4): 1.7485795
• Log P: 2.276579
• 摩尔折射率: 94.2427 cm^3
• 极化性: 31.934862 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