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

• ChemBase编号: 380996
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)CC=C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: C=CCN(C(=O)c1c[nH]nc1c1cccc(c1)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H23N3O3/c1-4-11-25(15-16-7-5-9-18(12-16)27-2)22(26)20-14-23-24-21(20)17-8-6-10-19(13-17)28-3/h4-10,12-14H,1,11,15H2,2-3H3,(H,23,24)
• InChIKey: LPZGEPIIEUHCRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.569461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.748851
• LogD (pH = 7.4): 3.7485864
• Log P: 3.7488782
• 摩尔折射率: 110.0831 cm^3
• 极化性: 42.684795 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.61
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8