N-(2-methoxy-5-methylphenyl)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)acetamide

• ChemBase编号: 820484
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: C=CCn1nc(c(c1)CNCC(=O)Nc1cc(C)ccc1OC)C
• InChI: InChI=1S/C18H24N4O2/c1-5-8-22-12-15(14(3)21-22)10-19-11-18(23)20-16-9-13(2)6-7-17(16)24-4/h5-7,9,12,19H,1,8,10-11H2,2-4H3,(H,20,23)
• InChIKey: PKHLSTDQVQROKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)acetamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)acetamide
• 别名: 2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-N-(2-methoxy-5-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.020984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03714273
• LogD (pH = 7.4): 1.6412095
• Log P: 2.09011
• 摩尔折射率: 107.8299 cm^3
• 极化性: 36.300217 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.93
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8