1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 617483
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC)CC=C
• InChI: InChI=1S/C23H25N5O3/c1-6-12-27(13-7-2)22(29)19-15-25-28(16(19)3)23-24-11-10-20(26-23)18-14-17(30-4)8-9-21(18)31-5/h6-11,14-15H,1-2,12-13H2,3-5H3
• InChIKey: BEGSRVLPRCWZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N,N-diallyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4921174
• LogD (pH = 7.4): 3.4921265
• Log P: 3.4921265
• 摩尔折射率: 121.0675 cm^3
• 极化性: 46.11249 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.02
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7