N,N-dimethyl-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-2-phenylacetamide

• ChemBase编号: 403260
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c(nn(c1)CC=C)C)CNC(C(=O)N(C)C)c1ccccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-5-11-22-13-16(14(2)20-22)12-19-17(18(23)21(3)4)15-9-7-6-8-10-15/h5-10,13,17,19H,1,11-12H2,2-4H3
• InChIKey: BXVXYYZUINPGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-2-phenylacetamide
• IUPAC传统名: N,N-dimethyl-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-2-phenylacetamide
• 别名: 2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-N,N-dimethyl-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12672181
• LogD (pH = 7.4): 1.6419126
• Log P: 1.876897
• 摩尔折射率: 104.0217 cm^3
• 极化性: 35.715027 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7