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

• ChemBase编号: 822239
• 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)NCc1cc(c(cc1)OC)OC)C)c1nc(c2occc2)ccn1
• Canonical SMILES: COc1cc(CNC(=O)c2cnn(c2C)c2nccc(n2)c2ccco2)ccc1OC
• InChI: InChI=1S/C22H21N5O4/c1-14-16(21(28)24-12-15-6-7-19(29-2)20(11-15)30-3)13-25-27(14)22-23-9-8-17(26-22)18-5-4-10-31-18/h4-11,13H,12H2,1-3H3,(H,24,28)
• InChIKey: PTJLRTAFRZRHBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565904
• 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: 43.86822 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: 2.61
• LOG S: -5.51
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 5