N,N-dimethyl-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 348888
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)N1CCN(CC1)Cc1cn(nc1c1ccccc1)C)C
• InChI: InChI=1S/C18H25N5O/c1-20(2)18(24)23-11-9-22(10-12-23)14-16-13-21(3)19-17(16)15-7-5-4-6-8-15/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: JOYFODWQLYEFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17643215
• LogD (pH = 7.4): 1.4506503
• Log P: 1.5633988
• 摩尔折射率: 107.0597 cm^3
• 极化性: 37.725582 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.85
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3