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

• ChemBase编号: 426725
• 分子式: C22H21N5O4
• 平均质量: 419.43324
• 单一同位素质量: 419.15935418
• SMILES: n1(c(c(cn1)C(=O)NCc1c(cc(cc1)OC)OC)C)c1nc(c2occc2)ccn1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C22H21N5O4/c1-14-17(21(28)24-12-15-6-7-16(29-2)11-20(15)30-3)13-25-27(14)22-23-9-8-18(26-22)19-5-4-10-31-19/h4-11,13H,12H2,1-3H3,(H,24,28)
• InChIKey: SWRJPCXTDMPZQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.526169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5906615
• LogD (pH = 7.4): 2.59067
• Log P: 2.5906706
• 摩尔折射率: 114.8489 cm^3
• 极化性: 43.86694 Å^3
• 极化表面积: 104.3 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: 8
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.51
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 5