1-(3-methylpyridin-4-yl)-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 663143
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1(ncc(c1)CN1CCN(c2c(cncc2)C)CC1)C(C)C
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C17H25N5/c1-14(2)22-13-16(11-19-22)12-20-6-8-21(9-7-20)17-4-5-18-10-15(17)3/h4-5,10-11,13-14H,6-9,12H2,1-3H3
• InChIKey: NZZQSJICAIVJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-[(1-isopropylpyrazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)piperazine
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26044506
• LogD (pH = 7.4): 1.1041361
• Log P: 2.1498744
• 摩尔折射率: 102.1044 cm^3
• 极化性: 34.180508 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.74
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4