1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 400662
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C18H25N5O/c1-3-5-16-12-17(21(2)20-16)18(24)23-10-8-22(9-11-23)14-15-6-4-7-19-13-15/h4,6-7,12-13H,3,5,8-11,14H2,1-2H3
• InChIKey: CNUOVQMZHXJVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.478081
• LogD (pH = 7.4): 1.2234322
• Log P: 1.2494943
• 摩尔折射率: 106.0359 cm^3
• 极化性: 35.87985 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.33
• LOG S: -1.32
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5