N-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 390833
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1)c1ccccc1OC)Cc1ccco1
• InChI: InChI=1S/C19H19N3O3/c1-3-10-21(14-16-7-6-11-25-16)19(23)15-12-20-22(13-15)17-8-4-5-9-18(17)24-2/h3-9,11-13H,1,10,14H2,2H3
• InChIKey: IQMFCKYJKXMOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N-allyl-N-(2-furylmethyl)-1-(2-methoxyphenyl)-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): 2.71535
• LogD (pH = 7.4): 2.715355
• Log P: 2.7153552
• 摩尔折射率: 95.9209 cm^3
• 极化性: 36.344322 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.53
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7