3,5-dichloro-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 707735
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: C(=O)(c1cc(c(c(c1)Cl)OCC=C)Cl)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)C(=O)N(Cc1cc([nH]n1)C)C
• InChI: InChI=1S/C16H17Cl2N3O2/c1-4-5-23-15-13(17)7-11(8-14(15)18)16(22)21(3)9-12-6-10(2)19-20-12/h4,6-8H,1,5,9H2,2-3H3,(H,19,20)
• InChIKey: GZBCNNWSUAORLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3,5-dichloro-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3,5-dichloro-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.482862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.362433
• LogD (pH = 7.4): 3.3625944
• Log P: 3.3625965
• 摩尔折射率: 93.0928 cm^3
• 极化性: 34.80945 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6