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

• ChemBase编号: 484787
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)CC=C)c(n(nc1)CCC)C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C)CCC)Cc1ccccc1OC
• InChI: InChI=1S/C19H25N3O2/c1-5-11-21(14-16-9-7-8-10-18(16)24-4)19(23)17-13-20-22(12-6-2)15(17)3/h5,7-10,13H,1,6,11-12,14H2,2-4H3
• InChIKey: ZWSOXWXTTZARBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-5-methyl-N-(prop-2-en-1-yl)-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-5-methyl-N-(prop-2-en-1-yl)-1-propylpyrazole-4-carboxamide
• 别名: N-allyl-N-(2-methoxybenzyl)-5-methyl-1-propyl-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): 3.0759978
• LogD (pH = 7.4): 3.076041
• Log P: 3.0760417
• 摩尔折射率: 108.494 cm^3
• 极化性: 36.41383 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: 3.44
• LOG S: -4.53
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8