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

• ChemBase编号: 596961
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)CC=C)[nH]nc(c1)C
• Canonical SMILES: C=CCN(C(=O)c1[nH]nc(c1)C)Cc1ccccc1OC
• InChI: InChI=1S/C16H19N3O2/c1-4-9-19(16(20)14-10-12(2)17-18-14)11-13-7-5-6-8-15(13)21-3/h4-8,10H,1,9,11H2,2-3H3,(H,17,18)
• InChIKey: PPOOFVVWYOZSGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.837918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9246635
• LogD (pH = 7.4): 1.9233004
• Log P: 1.9248452
• 摩尔折射率: 83.3247 cm^3
• 极化性: 30.971191 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: 2.49
• LOG S: -3.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6