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

• ChemBase编号: 672776
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(ncc(c1)CN1CCN(C(=O)N(C)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H25N5O/c1-15-5-4-6-17(11-15)23-14-16(12-19-23)13-21-7-9-22(10-8-21)18(24)20(2)3/h4-6,11-12,14H,7-10,13H2,1-3H3
• InChIKey: OEJLABRVFZXDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-{[1-(3-methylphenyl)-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): 0.9233352
• LogD (pH = 7.4): 1.6751364
• Log P: 1.701703
• 摩尔折射率: 96.795 cm^3
• 极化性: 37.04171 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: 1.98
• LOG S: -3.28
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3