1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 346224
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(c(nn(c1)CCC)C)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C18H27N5/c1-3-7-23-15-18(16(2)20-23)14-22-10-8-21(9-11-22)13-17-5-4-6-19-12-17/h4-6,12,15H,3,7-11,13-14H2,1-2H3
• InChIKey: XOPUBUICIBPLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41787258
• LogD (pH = 7.4): 1.2714489
• Log P: 1.7071234
• 摩尔折射率: 105.874 cm^3
• 极化性: 36.41429 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 0.43
• LOG S: 0.46
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6