1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 668593
• 分子式: C23H23N5O5
• 平均质量: 449.45922
• 单一同位素质量: 449.16991886
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(c(c(c1)OC)OC)OC)C)c1nc(c2occc2)ccn1
• Canonical SMILES: COc1cc(CNC(=O)c2cnn(c2C)c2nccc(n2)c2ccco2)cc(c1OC)OC
• InChI: InChI=1S/C23H23N5O5/c1-14-16(13-26-28(14)23-24-8-7-17(27-23)18-6-5-9-33-18)22(29)25-12-15-10-19(30-2)21(32-4)20(11-15)31-3/h5-11,13H,12H2,1-4H3,(H,25,29)
• InChIKey: JIPWZLWHXMNLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-5-methyl-N-(3,4,5-trimethoxybenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5495
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4329903
• LogD (pH = 7.4): 2.432999
• Log P: 2.4329994
• 摩尔折射率: 121.3121 cm^3
• 极化性: 46.402893 Å^3
• 极化表面积: 113.53 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: 9
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.79
• 极化表面积: 113.53 Å^2
• 可自由旋转的化学键: 5