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

• ChemBase编号: 433762
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2c(OC)cccc2)CC=C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)Cc1ccccc1OC
• InChI: InChI=1S/C24H27N3O2/c1-5-14-26(17-22-8-6-7-9-23(22)29-4)24(28)21-12-10-20(11-13-21)16-27-19(3)15-18(2)25-27/h5-13,15H,1,14,16-17H2,2-4H3
• InChIKey: YRWHTYJQSWTGFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0497866
• LogD (pH = 7.4): 4.05252
• Log P: 4.0525546
• 摩尔折射率: 128.4255 cm^3
• 极化性: 44.083614 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.38
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8