N-[(2-methoxyphenyl)methyl]-1,3,5-trimethyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 753145
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(nn(c1C)C)C)C(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(C)nn(c1C)C)Cc1ccccc1OC
• InChI: InChI=1S/C18H23N3O2/c1-6-11-21(12-15-9-7-8-10-16(15)23-5)18(22)17-13(2)19-20(4)14(17)3/h6-10H,1,11-12H2,2-5H3
• InChIKey: PPKDIOXYVAIWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-1,3,5-trimethyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-1,3,5-trimethyl-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N-allyl-N-(2-methoxybenzyl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3275964
• LogD (pH = 7.4): 2.3280754
• Log P: 2.3280814
• 摩尔折射率: 103.8129 cm^3
• 极化性: 34.492542 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.65
• LOG S: -3.75
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6