1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)methyl]-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 549893
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n(nc(c1)C)CC)CN1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: CCn1nc(cc1CN1CCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C17H25N5/c1-4-22-16(11-15(3)19-22)13-20-7-9-21(10-8-20)17-5-6-18-12-14(17)2/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: ABRRXFQDAWEYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)methyl]-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-4-(3-methylpyridin-4-yl)piperazine
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)methyl]-4-(3-methyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.541733
• LogD (pH = 7.4): 0.75909203
• Log P: 1.7846706
• 摩尔折射率: 102.1546 cm^3
• 极化性: 34.10022 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.87
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3